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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:20:18 UTC

Update Date

2021-09-26 22:59:22 UTC

HMDB ID

HMDB0248854

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Baloxavir

Description

Baloxavir belongs to the class of organic compounds known as dibenzothiepins. Dibenzothiepins are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring. Based on a literature review a significant number of articles have been published on Baloxavir. This compound has been identified in human blood as reported by (PMID: 31557052 ). Baloxavir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Baloxavir is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112104202D          

 34 39  0  0  0  0            999 V2000
    2.3747    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    1.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    2.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    3.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616    2.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    1.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.1570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.4753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120   -0.7555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -1.8778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    3.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 17 27  1  0  0  0  0
 22 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 18 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 10 34  1  0  0  0  0
M  END

HMDB0248854
     RDKit          3D
Baloxavir
 53 58  0  0  0  0  0  0  0  0999 V2000
    4.3038    0.7262    0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    0.5670    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.3067   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    2.1407   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630    2.2579   -1.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    2.8547   -2.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    3.6084   -3.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    2.6982   -2.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    1.8423   -2.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112    1.1463   -1.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    0.3021   -0.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    0.3589   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -0.8870   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -1.1896   -2.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -2.3094   -2.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771   -3.2085   -2.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749   -2.9414   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -1.8257   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313   -1.7882    1.0684 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -0.0686    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    0.7113    1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    0.8458    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    1.6661    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    2.2996    2.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    2.1231    3.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    2.7443    4.4986 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    1.3330    2.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287    1.1520    3.4968 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -0.5756    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390   -2.0461    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -2.7101    1.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -2.4706    1.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527   -0.9788    2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -0.2702    0.9194 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    2.8572   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906    3.2652   -3.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    1.7786   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823    1.1303   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064   -0.5790   -2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -2.5213   -3.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703   -4.0899   -3.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819   -3.6732   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7800    0.0478    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399    0.2146    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    1.8744    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    2.9389    3.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -0.5070    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -2.2239   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -2.5106   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -2.8918    2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -2.9855    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589   -0.9302    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.6094    3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 11 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34  2  1  0
 10  3  1  0
 22 12  1  0
 34 29  1  0
 18 13  1  0
 27 21  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 23 45  1  0
 24 46  1  0
 29 47  1  0
 30 48  1  0
 30 49  1  0
 32 50  1  0
 32 51  1  0
 33 52  1  0
 33 53  1  0
M  END


  Mrv1652309112104202D          

 34 39  0  0  0  0            999 V2000
    2.3747    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    1.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    2.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    3.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616    2.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    1.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.1570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.4753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120   -0.7555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -1.8778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    3.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 17 27  1  0  0  0  0
 22 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 18 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 10 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248854

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C2N(C=CC1=O)N(C1COCCN1C2=O)C1C2=CC=CC=C2SCC2=C1C=CC(F)=C2F

> <INCHI_IDENTIFIER>
InChI=1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2

> <INCHI_KEY>
FIDLLEYNNRGVFR-UHFFFAOYSA-N

> <FORMULA>
C24H19F2N3O4S

> <MOLECULAR_WEIGHT>
483.49

> <EXACT_MASS>
483.106433604

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.81752791752573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{12,13-difluoro-9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.791228073666666

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.245816608995238

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8403983898601729

> <JCHEM_POLAR_SURFACE_AREA>
73.32000000000001

> <JCHEM_REFRACTIVITY>
124.1321

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{12,13-difluoro-9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248854
     RDKit          3D
Baloxavir
 53 58  0  0  0  0  0  0  0  0999 V2000
    4.3038    0.7262    0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    0.5670    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.3067   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    2.1407   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630    2.2579   -1.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    2.8547   -2.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    3.6084   -3.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    2.6982   -2.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    1.8423   -2.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112    1.1463   -1.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    0.3021   -0.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    0.3589   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -0.8870   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -1.1896   -2.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -2.3094   -2.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771   -3.2085   -2.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749   -2.9414   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -1.8257   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313   -1.7882    1.0684 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -0.0686    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    0.7113    1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    0.8458    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    1.6661    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    2.2996    2.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    2.1231    3.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    2.7443    4.4986 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    1.3330    2.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287    1.1520    3.4968 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -0.5756    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390   -2.0461    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -2.7101    1.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -2.4706    1.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527   -0.9788    2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -0.2702    0.9194 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    2.8572   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906    3.2652   -3.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    1.7786   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823    1.1303   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064   -0.5790   -2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -2.5213   -3.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703   -4.0899   -3.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819   -3.6732   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7800    0.0478    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399    0.2146    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    1.8744    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    2.9389    3.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -0.5070    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -2.2239   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -2.5106   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -2.8918    2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -2.9855    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589   -0.9302    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.6094    3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 11 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34  2  1  0
 10  3  1  0
 22 12  1  0
 34 29  1  0
 18 13  1  0
 27 21  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 23 45  1  0
 24 46  1  0
 29 47  1  0
 30 48  1  0
 30 49  1  0
 32 50  1  0
 32 51  1  0
 33 52  1  0
 33 53  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.433   5.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.099   4.470   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.099   2.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.433   2.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.766   2.930   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.766   4.470   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.100   5.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.100   6.780   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.434   4.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.768   5.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.101   4.470   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.435   5.240   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.101   2.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.768   2.160   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.434   2.930   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       7.100   2.160   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.100   0.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.488  -0.048   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.830  -1.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.870  -2.754   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       6.330  -2.754   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0       5.370  -1.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.898  -2.004   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.770  -0.956   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.112   0.545   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.584   0.999   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.713  -0.048   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.302  -2.004   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.431  -0.956   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.088   0.545   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.617   0.999   0.000  0.00  0.00           C+0
HETATM   32  F   UNK     0      12.902  -1.410   0.000  0.00  0.00           F+0
HETATM   33  F   UNK     0      10.645  -3.505   0.000  0.00  0.00           F+0
HETATM   34  O   UNK     0       9.768   6.780   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11   34                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15    5   17                                                  
CONECT   17   16   18   27                                                  
CONECT   18   17   19   31                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   17   22                                                  
CONECT   28   19   29   33                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   18                                                       
CONECT   32   29                                                            
CONECT   33   28                                                            
CONECT   34   10                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

COMPND    HMDB0248854
HETATM    1  O1  UNL     1       4.304   0.726   0.384  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.054   0.567   0.171  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.425   1.307  -0.925  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.208   2.141  -1.678  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.563   2.258  -1.393  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.660   2.855  -2.706  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.399   3.608  -3.376  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.333   2.698  -2.935  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.586   1.842  -2.145  1.00  0.00           C  
HETATM   10  N1  UNL     1       1.111   1.146  -1.146  1.00  0.00           N  
HETATM   11  N2  UNL     1       0.274   0.302  -0.375  1.00  0.00           N  
HETATM   12  C7  UNL     1      -1.153   0.359  -0.480  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.691  -0.887  -0.993  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.215  -1.190  -2.256  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.588  -2.309  -2.971  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.477  -3.209  -2.452  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.975  -2.941  -1.193  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.594  -1.826  -0.497  1.00  0.00           C  
HETATM   19  S1  UNL     1      -3.431  -1.788   1.068  1.00  0.00           S  
HETATM   20  C14 UNL     1      -4.000  -0.069   1.267  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.786   0.711   1.573  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.662   0.846   0.824  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.676   1.666   1.372  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.836   2.300   2.596  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.002   2.123   3.309  1.00  0.00           C  
HETATM   26  F1  UNL     1      -2.144   2.744   4.499  1.00  0.00           F  
HETATM   27  C20 UNL     1      -2.981   1.333   2.808  1.00  0.00           C  
HETATM   28  F2  UNL     1      -4.129   1.152   3.497  1.00  0.00           F  
HETATM   29  C21 UNL     1       0.863  -0.576   0.588  1.00  0.00           C  
HETATM   30  C22 UNL     1       0.939  -2.046   0.246  1.00  0.00           C  
HETATM   31  O4  UNL     1       1.152  -2.710   1.491  1.00  0.00           O  
HETATM   32  C23 UNL     1       2.425  -2.471   1.914  1.00  0.00           C  
HETATM   33  C24 UNL     1       2.753  -0.979   2.075  1.00  0.00           C  
HETATM   34  N3  UNL     1       2.248  -0.270   0.919  1.00  0.00           N  
HETATM   35  H1  UNL     1       5.159   2.857  -1.924  1.00  0.00           H  
HETATM   36  H2  UNL     1       0.891   3.265  -3.753  1.00  0.00           H  
HETATM   37  H3  UNL     1      -0.439   1.779  -2.409  1.00  0.00           H  
HETATM   38  H4  UNL     1      -1.582   1.130  -1.148  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.506  -0.579  -2.796  1.00  0.00           H  
HETATM   40  H6  UNL     1      -1.197  -2.521  -3.963  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.770  -4.090  -3.015  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.682  -3.673  -0.800  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.780   0.048   2.007  1.00  0.00           H  
HETATM   44  H10 UNL     1      -4.440   0.215   0.270  1.00  0.00           H  
HETATM   45  H11 UNL     1       0.274   1.874   0.900  1.00  0.00           H  
HETATM   46  H12 UNL     1      -0.085   2.939   3.037  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.342  -0.507   1.585  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.867  -2.224  -0.346  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.068  -2.511  -0.162  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.521  -2.892   2.952  1.00  0.00           H  
HETATM   51  H17 UNL     1       3.203  -2.986   1.314  1.00  0.00           H  
HETATM   52  H18 UNL     1       3.859  -0.930   2.148  1.00  0.00           H  
HETATM   53  H19 UNL     1       2.342  -0.609   3.030  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   34
CONECT    3    4    4   10
CONECT    4    5    6
CONECT    5   35
CONECT    6    7    7    8
CONECT    8    9    9   36
CONECT    9   10   37
CONECT   10   11
CONECT   11   12   29
CONECT   12   13   22   38
CONECT   13   14   14   18
CONECT   14   15   39
CONECT   15   16   16   40
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   19
CONECT   19   20
CONECT   20   21   43   44
CONECT   21   22   22   27
CONECT   22   23
CONECT   23   24   24   45
CONECT   24   25   46
CONECT   25   26   27   27
CONECT   27   28
CONECT   29   30   34   47
CONECT   30   31   48   49
CONECT   31   32
CONECT   32   33   50   51
CONECT   33   34   52   53
END

HMDB0248854
     RDKit          3D
Baloxavir
 53 58  0  0  0  0  0  0  0  0999 V2000
    4.3038    0.7262    0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    0.5670    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.3067   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    2.1407   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630    2.2579   -1.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    2.8547   -2.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    3.6084   -3.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    2.6982   -2.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    1.8423   -2.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112    1.1463   -1.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    0.3021   -0.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    0.3589   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -0.8870   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -1.1896   -2.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -2.3094   -2.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771   -3.2085   -2.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749   -2.9414   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -1.8257   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313   -1.7882    1.0684 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -0.0686    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    0.7113    1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    0.8458    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    1.6661    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    2.2996    2.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    2.1231    3.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    2.7443    4.4986 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    1.3330    2.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287    1.1520    3.4968 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -0.5756    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390   -2.0461    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -2.7101    1.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -2.4706    1.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527   -0.9788    2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -0.2702    0.9194 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    2.8572   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906    3.2652   -3.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    1.7786   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823    1.1303   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064   -0.5790   -2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -2.5213   -3.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703   -4.0899   -3.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819   -3.6732   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7800    0.0478    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399    0.2146    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    1.8744    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    2.9389    3.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -0.5070    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -2.2239   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -2.5106   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -2.8918    2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -2.9855    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589   -0.9302    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.6094    3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 11 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34  2  1  0
 10  3  1  0
 22 12  1  0
 34 29  1  0
 18 13  1  0
 27 21  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 23 45  1  0
 24 46  1  0
 29 47  1  0
 30 48  1  0
 30 49  1  0
 32 50  1  0
 32 51  1  0
 33 52  1  0
 33 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₁₉F₂N₃O₄S

Average Molecular Weight

483.49

Monoisotopic Molecular Weight

483.106433604

IUPAC Name

2-{12,13-difluoro-9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione

Traditional Name

2-{12,13-difluoro-9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione

CAS Registry Number

Not Available

SMILES

OC1=C2N(C=CC1=O)N(C1COCCN1C2=O)C1C2=CC=CC=C2SCC2=C1C=CC(F)=C2F

InChI Identifier

InChI=1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2

InChI Key

FIDLLEYNNRGVFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzothiepins. Dibenzothiepins are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiepins

Sub Class

Dibenzothiepins

Direct Parent

Dibenzothiepins

Alternative Parents

Substituents

Dibenzothiepin
2-heteroaryl carboxamide
Aryl thioether
Hydroxypyridine
Alkylarylthioether
1,2,4-triazine
Benzenoid
Triazine
Pyridine
Oxazinane
Morpholine
Aryl halide
Aryl fluoride
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Tertiary carboxylic acid amide
Cyclic ketone
Lactam
Carboxamide group
Oxacycle
Azacycle
Thioether
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0248854)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.01	ALOGPS
logP	2.79	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	10.25	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.32 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	124.13 m³·mol⁻¹	ChemAxon
Polarizability	44.82 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	191.479	30932474
DeepCCS	[M-H]-	189.121	30932474
DeepCCS	[M-2H]-	222.919	30932474
DeepCCS	[M+Na]+	198.064	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.2412 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.23 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2619.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	256.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	195.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	155.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	700.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	816.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	86.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1178.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	531.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1705.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	380.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	462.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	253.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	153.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Baloxavir	OC1=C2N(C=CC1=O)N(C1COCCN1C2=O)C1C2=CC=CC=C2SCC2=C1C=CC(F)=C2F	4691.6	Standard polar	33892256
Baloxavir	OC1=C2N(C=CC1=O)N(C1COCCN1C2=O)C1C2=CC=CC=C2SCC2=C1C=CC(F)=C2F	3644.0	Standard non polar	33892256
Baloxavir	OC1=C2N(C=CC1=O)N(C1COCCN1C2=O)C1C2=CC=CC=C2SCC2=C1C=CC(F)=C2F	4074.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Baloxavir GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6t-6671900000-be3d695f42e4e7495aa6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baloxavir GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baloxavir GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baloxavir GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baloxavir 10V, Negative-QTOF	splash10-001i-0000900000-1f9b16321b512f5e60f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baloxavir 20V, Negative-QTOF	splash10-001i-0001900000-549354530b446dd5fb5c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baloxavir 40V, Negative-QTOF	splash10-0bta-1693100000-ece3287f6e9e12615d03	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baloxavir 10V, Positive-QTOF	splash10-001i-0000900000-22cb9f1378a9c7087f57	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baloxavir 20V, Positive-QTOF	splash10-0002-0090200000-d6b723cdf0955c4db95a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baloxavir 40V, Positive-QTOF	splash10-0002-0291200000-ef8a8c93e84178975bba	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64879894

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Baloxavir marboxil

METLIN ID

Not Available

PubChem Compound

138567123

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Baloxavir (HMDB0248854)

MOL for HMDB0248854 (Baloxavir)

3D MOL for HMDB0248854 (Baloxavir)

3D SDF for HMDB0248854 (Baloxavir)

3D-SDF for HMDB0248854 (Baloxavir)

PDB for HMDB0248854 (Baloxavir)

3D PDB for HMDB0248854 (Baloxavir)

SMILES for HMDB0248854 (Baloxavir)

INCHI for HMDB0248854 (Baloxavir)

Structure for HMDB0248854 (Baloxavir)

3D Structure for HMDB0248854 (Baloxavir)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra