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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:10:13 UTC

Update Date

2021-09-26 23:12:27 UTC

HMDB ID

HMDB0256637

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pleconaril

Description

Pleconaril belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond. Based on a literature review very few articles have been published on Pleconaril. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pleconaril is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pleconaril 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


  Mrv0541 02231218062D          

 27 29  0  0  0  0            999 V2000
    2.4115    4.0059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464    4.9757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    5.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -0.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    3.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -4.4908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    3.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    3.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -3.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    2.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -4.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    4.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7 24  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  2  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 19 22  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0256637
     RDKit          3D
Pleconaril
 45 47  0  0  0  0  0  0  0  0999 V2000
   -6.8928    2.3169    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265    1.2752    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5814    0.1376   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142   -0.4416    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418   -1.7283    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -1.3497   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -0.5130   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -0.5632   -0.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -0.2633   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -1.3825    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -2.5441    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823   -1.3428    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -0.2417    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039   -0.2809    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683   -1.4065    0.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867   -1.0142    0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002    0.2457    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0272    1.1793   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849    0.4560   -0.5746 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2531    1.9950    0.9122 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    2.0268   -1.1696 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6229    0.7478    0.3687 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725    0.8322   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    0.8296   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    1.9872   -1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972    0.2600    1.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599    1.2847    1.6802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4324    3.3284    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9223    2.3411   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8642    2.2830    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9920   -0.2271   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416   -2.5042   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231   -2.1197    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -2.2449   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331   -0.6678   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.5779   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -0.7801    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -2.7569   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -3.4684    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -2.4776    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586   -2.2241    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    1.6978   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    2.2433   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    2.8813   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322    1.6160   -2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 17 22  2  0
 13 23  1  0
 23 24  2  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 27  2  2  0
 24  9  1  0
 22 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 23 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END


  Mrv0541 02231218062D          

 27 29  0  0  0  0            999 V2000
    2.4115    4.0059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464    4.9757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    5.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -0.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    3.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -4.4908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    3.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    3.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -3.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    2.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -4.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    4.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7 24  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  2  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 19 22  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256637

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NOC(CCCOC2=C(C)C=C(C=C2C)C2=NOC(=N2)C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
KQOXLKOJHVFTRN-UHFFFAOYSA-N

> <FORMULA>
C18H18F3N3O3

> <MOLECULAR_WEIGHT>
381.349

> <EXACT_MASS>
381.130026072

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.46116680492911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-(trifluoromethyl)-1,2,4-oxadiazole

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
5.039220539666667

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6388411548778816

> <JCHEM_POLAR_SURFACE_AREA>
74.18

> <JCHEM_REFRACTIVITY>
104.11530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pleconaril

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256637
     RDKit          3D
Pleconaril
 45 47  0  0  0  0  0  0  0  0999 V2000
   -6.8928    2.3169    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265    1.2752    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5814    0.1376   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142   -0.4416    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418   -1.7283    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -1.3497   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -0.5130   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -0.5632   -0.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -0.2633   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -1.3825    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -2.5441    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823   -1.3428    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -0.2417    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039   -0.2809    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683   -1.4065    0.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867   -1.0142    0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002    0.2457    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0272    1.1793   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849    0.4560   -0.5746 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2531    1.9950    0.9122 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    2.0268   -1.1696 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6229    0.7478    0.3687 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725    0.8322   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    0.8296   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    1.9872   -1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972    0.2600    1.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599    1.2847    1.6802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4324    3.3284    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9223    2.3411   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8642    2.2830    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9920   -0.2271   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416   -2.5042   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231   -2.1197    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -2.2449   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331   -0.6678   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.5779   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -0.7801    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -2.7569   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -3.4684    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -2.4776    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586   -2.2241    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    1.6978   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    2.2433   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    2.8813   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322    1.6160   -2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 17 22  2  0
 13 23  1  0
 23 24  2  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 27  2  2  0
 24  9  1  0
 22 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 23 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0       4.501   7.478   0.000  0.00  0.00           F+0
HETATM    2  F   UNK     0       6.993   9.288   0.000  0.00  0.00           F+0
HETATM    3  F   UNK     0       4.842   9.629   0.000  0.00  0.00           F+0
HETATM    4  O   UNK     0       7.423  -1.393   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       6.001  -6.918   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.193   7.137   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       5.525  -8.383   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       6.177   5.672   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       8.669   5.672   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.089  -3.703   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.755  -4.473   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.089  -2.163   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.423   0.147   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.756   0.917   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.089   0.917   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.423   3.227   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.756   2.457   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.089   2.457   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.755  -6.013   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.090   0.147   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.755   0.147   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.509  -6.918   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.423   4.767   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.985  -8.383   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.080  -9.629   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.653   7.137   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.747   8.383   0.000  0.00  0.00           C+0
CONECT    1   27                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4   12   13                                                       
CONECT    5    7   19                                                       
CONECT    6    9   26                                                       
CONECT    7    5   24                                                       
CONECT    8   23   26                                                       
CONECT    9    6   23                                                       
CONECT   10   11   12                                                       
CONECT   11   10   19                                                       
CONECT   12    4   10                                                       
CONECT   13    4   14   15                                                  
CONECT   14   13   17   20                                                  
CONECT   15   13   18   21                                                  
CONECT   16   17   18   23                                                  
CONECT   17   14   16                                                       
CONECT   18   15   16                                                       
CONECT   19    5   11   22                                                  
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   19   24                                                       
CONECT   23    8    9   16                                                  
CONECT   24    7   22   25                                                  
CONECT   25   24                                                            
CONECT   26    6    8   27                                                  
CONECT   27    1    2    3   26                                             
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0256637
HETATM    1  C1  UNL     1      -6.893   2.317   0.118  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.927   1.275   0.573  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.581   0.138  -0.125  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.614  -0.442   0.629  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.942  -1.728   0.201  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.786  -1.350  -0.759  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.738  -0.513  -0.014  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.556  -0.563  -0.785  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.705  -0.263  -0.392  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.296  -1.382   0.310  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.408  -2.544   0.475  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.582  -1.343   0.765  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.344  -0.242   0.572  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.804  -0.281   0.596  1.00  0.00           C  
HETATM   15  N1  UNL     1       5.568  -1.406   0.542  1.00  0.00           N  
HETATM   16  O2  UNL     1       6.787  -1.014   0.282  1.00  0.00           O  
HETATM   17  C14 UNL     1       6.900   0.246   0.169  1.00  0.00           C  
HETATM   18  C15 UNL     1       8.027   1.179  -0.139  1.00  0.00           C  
HETATM   19  F1  UNL     1       9.085   0.456  -0.575  1.00  0.00           F  
HETATM   20  F2  UNL     1       8.253   1.995   0.912  1.00  0.00           F  
HETATM   21  F3  UNL     1       7.549   2.027  -1.170  1.00  0.00           F  
HETATM   22  N2  UNL     1       5.623   0.748   0.369  1.00  0.00           N  
HETATM   23  C16 UNL     1       2.773   0.832  -0.077  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.466   0.830  -0.567  1.00  0.00           C  
HETATM   25  C18 UNL     1       1.015   1.987  -1.411  1.00  0.00           C  
HETATM   26  O3  UNL     1      -4.397   0.260   1.673  1.00  0.00           O  
HETATM   27  N3  UNL     1      -5.160   1.285   1.680  1.00  0.00           N  
HETATM   28  H1  UNL     1      -6.432   3.328   0.360  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.922   2.341  -1.011  1.00  0.00           H  
HETATM   30  H3  UNL     1      -7.864   2.283   0.584  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.992  -0.227  -1.043  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.542  -2.504  -0.205  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.423  -2.120   1.138  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.414  -2.245  -1.219  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.233  -0.668  -1.550  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.096   0.578  -0.097  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.696  -0.780   1.003  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.245  -2.757  -0.382  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.034  -3.468   0.603  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.192  -2.478   1.399  1.00  0.00           H  
HETATM   41  H14 UNL     1       2.959  -2.224   1.302  1.00  0.00           H  
HETATM   42  H15 UNL     1       3.379   1.698  -0.191  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.994   2.243  -1.979  1.00  0.00           H  
HETATM   44  H17 UNL     1       0.761   2.881  -0.885  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.332   1.616  -2.186  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   27   27
CONECT    3    4    4   31
CONECT    4    5   26
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9
CONECT    9   10   10   24
CONECT   10   11   12
CONECT   11   38   39   40
CONECT   12   13   13   41
CONECT   13   14   23
CONECT   14   15   15   22
CONECT   15   16
CONECT   16   17
CONECT   17   18   22   22
CONECT   18   19   20   21
CONECT   23   24   24   42
CONECT   24   25
CONECT   25   43   44   45
CONECT   26   27
END

HMDB0256637
     RDKit          3D
Pleconaril
 45 47  0  0  0  0  0  0  0  0999 V2000
   -6.8928    2.3169    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265    1.2752    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5814    0.1376   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142   -0.4416    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418   -1.7283    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -1.3497   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -0.5130   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -0.5632   -0.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -0.2633   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -1.3825    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -2.5441    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823   -1.3428    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -0.2417    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039   -0.2809    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683   -1.4065    0.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867   -1.0142    0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002    0.2457    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0272    1.1793   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849    0.4560   -0.5746 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2531    1.9950    0.9122 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    2.0268   -1.1696 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6229    0.7478    0.3687 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725    0.8322   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    0.8296   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    1.9872   -1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972    0.2600    1.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599    1.2847    1.6802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4324    3.3284    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9223    2.3411   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8642    2.2830    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9920   -0.2271   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416   -2.5042   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231   -2.1197    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -2.2449   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331   -0.6678   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.5779   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -0.7801    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -2.7569   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -3.4684    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -2.4776    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586   -2.2241    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    1.6978   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    2.2433   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    2.8813   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322    1.6160   -2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 17 22  2  0
 13 23  1  0
 23 24  2  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 27  2  2  0
 24  9  1  0
 22 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 23 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Picovir	MeSH
3-(3,5-Dimethyl-4((3-(3-methyl-5-isoxazolyl)propyl)phenyl)-5-trifluoromethyl)-1,2,4-oxadiazole	MeSH

Chemical Formula

C₁₈H₁₈F₃N₃O₃

Average Molecular Weight

381.349

Monoisotopic Molecular Weight

381.130026072

IUPAC Name

3-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-(trifluoromethyl)-1,2,4-oxadiazole

Traditional Name

pleconaril

CAS Registry Number

Not Available

SMILES

CC1=NOC(CCCOC2=C(C)C=C(C=C2C)C2=NOC(=N2)C(F)(F)F)=C1

InChI Identifier

InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3

InChI Key

KQOXLKOJHVFTRN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxadiazoles

Direct Parent

Phenyloxadiazoles

Alternative Parents

Substituents

Phenyl-1,2,4-oxadiazole
Phenoxy compound
Phenol ether
Xylene
M-xylene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Isoxazole
Oxacycle
Azacycle
Ether
Alkyl fluoride
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic nitrogen compound
Alkyl halide
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	4.7	ALOGPS
logP	5.04	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	1.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	74.18 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	104.12 m³·mol⁻¹	ChemAxon
Polarizability	37.46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	200.132	30932474
DeepCCS	[M-H]-	197.629	30932474
DeepCCS	[M-2H]-	231.842	30932474
DeepCCS	[M+Na]+	207.722	30932474
AllCCS	[M+H]+	189.3	32859911
AllCCS	[M+H-H2O]+	186.4	32859911
AllCCS	[M+NH4]+	191.9	32859911
AllCCS	[M+Na]+	192.7	32859911
AllCCS	[M-H]-	187.7	32859911
AllCCS	[M+Na-2H]-	187.2	32859911
AllCCS	[M+HCOO]-	186.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pleconaril	CC1=NOC(CCCOC2=C(C)C=C(C=C2C)C2=NOC(=N2)C(F)(F)F)=C1	2754.9	Standard polar	33892256
Pleconaril	CC1=NOC(CCCOC2=C(C)C=C(C=C2C)C2=NOC(=N2)C(F)(F)F)=C1	2390.9	Standard non polar	33892256
Pleconaril	CC1=NOC(CCCOC2=C(C)C=C(C=C2C)C2=NOC(=N2)C(F)(F)F)=C1	2325.2	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 - Pleconaril GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-6692000000-9a838755be95ff5a45fa	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pleconaril GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Pleconaril 10V, Positive-QTOF	splash10-001i-0119000000-5e32691eedc2eb627a23	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pleconaril 20V, Positive-QTOF	splash10-00ei-1698000000-4bbf2713217e39bb32f0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pleconaril 40V, Positive-QTOF	splash10-06di-8930000000-4a868e2ab123c2e3b903	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pleconaril 10V, Negative-QTOF	splash10-001i-0039000000-4ba847560df799c339c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pleconaril 20V, Negative-QTOF	splash10-0bu0-3297000000-c8497e2ceca8788a6cd4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pleconaril 40V, Negative-QTOF	splash10-0006-3690000000-5464f370262665fa2022	2016-08-03	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

DB05105

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1621

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pleconaril

METLIN ID

Not Available

PubChem Compound

Not Available

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 Pleconaril (HMDB0256637)

MOL for HMDB0256637 (Pleconaril)

3D MOL for HMDB0256637 (Pleconaril)

3D SDF for HMDB0256637 (Pleconaril)

3D-SDF for HMDB0256637 (Pleconaril)

PDB for HMDB0256637 (Pleconaril)

3D PDB for HMDB0256637 (Pleconaril)

SMILES for HMDB0256637 (Pleconaril)

INCHI for HMDB0256637 (Pleconaril)

Structure for HMDB0256637 (Pleconaril)

3D Structure for HMDB0256637 (Pleconaril)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra