Natural Product: ENC001920

NPs Basic Information

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Name
Linoleoyl chloride
Molecular Formula C18H31ClO
IUPAC Name*
(9Z,12Z)-octadeca-9,12-dienoyl chloride
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)Cl
InChI
InChI=1S/C18H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3/b7-6-,10-9-
InChIKey
FBWMYSQUTZRHAT-HZJYTTRNSA-N
Synonyms
Linoleoyl chloride; Linoleic acid chloride; 7459-33-8; (9Z,12Z)-Octadeca-9,12-dienoyl chloride; Lineoleoyl chloride; LINOLEOYLCHLORIDE; 9,12-Octadecadienoyl chloride, (Z,Z)-; R0E0WI3SP3; NSC-162219; EINECS 231-233-8; MFCD00151403; linolic acid chloride; NSC 162219; UNII-R0E0WI3SP3; SCHEMBL118170; DTXSID30880877; ZINC4556742; Delta 9-12 Octadecadienoyl chloride; Linoleoyl chloride, >=99%, liquid; (Z,Z)-9,12-octadecadienoyl chloride; AKOS024386304; 9,12-Octadecadienoylchloride,(9Z,12Z)-; L0113; (9E,12E)-9,12-Octadecadienoyl chloride #; T72900; W-110221
CAS 7459-33-8
PubChem CID 9817754
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organohalogen compounds
      • Class: Acyl halides
        • Subclass: Acyl chlorides
          • Direct Parent: Acyl chlorides

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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NPs Physi-Chem Properties

Molecular Weight: 298.9 ALogp: 7.6
HBD: 0 HBA: 1
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 20 QED Weighted: 0.203

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.827 MDCK Permeability: 0.00003000
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.022 20% Bioavailability (F20%): 0.999
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.516 Plasma Protein Binding (PPB): 98.53%
Volume Distribution (VD): 3.093 Fu: 0.88%

ADMET: Metabolism

CYP1A2-inhibitor: 0.437 CYP1A2-substrate: 0.455
CYP2C19-inhibitor: 0.504 CYP2C19-substrate: 0.073
CYP2C9-inhibitor: 0.423 CYP2C9-substrate: 0.969
CYP2D6-inhibitor: 0.326 CYP2D6-substrate: 0.912
CYP3A4-inhibitor: 0.65 CYP3A4-substrate: 0.12

ADMET: Excretion

Clearance (CL): 5.123 Half-life (T1/2): 0.917

ADMET: Toxicity

hERG Blockers: 0.165 Human Hepatotoxicity (H-HT): 0.242
Drug-inuced Liver Injury (DILI): 0.29 AMES Toxicity: 0.982
Rat Oral Acute Toxicity: 0.024 Maximum Recommended Daily Dose: 0.104
Skin Sensitization: 0.964 Carcinogencity: 0.897
Eye Corrosion: 0.98 Eye Irritation: 0.964
Respiratory Toxicity: 0.964
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.