NPs Basic Information
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Name |
Methyl linoleate
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| Molecular Formula | C19H34O2 | |
| IUPAC Name* |
methyl (9Z,12Z)-octadeca-9,12-dienoate
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| SMILES |
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC
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| InChI |
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-
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| InChIKey |
WTTJVINHCBCLGX-NQLNTKRDSA-N
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| Synonyms |
METHYL LINOLEATE; 112-63-0; Linoleic acid methyl ester; methyl (9Z,12Z)-octadeca-9,12-dienoate; Methyl lineoleate; Linoleic acid, methyl ester; Methyl 9-cis,12-cis-octadecadienoate; Methyl octadecadienoate; Methyl linoleate, native; Methyl cis,cis-9,12-octadecadienoate; Linoleic acid,methyl ester; 9,12-Octadecadienoic acid (Z,Z)-, methyl ester; (9Z,12Z)-Methyl octadeca-9,12-dienoate; 9,12-Octadecadienoic acid (9Z,12Z)-, methyl ester; 68605-14-1; linoleic acid-methyl ester; cis-Linoleic acid methyl ester; CHEBI:69080; Methyl (Z,Z)-9,12-octadecadienoate; 24N6726DE5; DSSTox_CID_843; (Z,Z)-9,12-octadecadienoic acid methyl ester; cis-9,cis-12-Octadecadienoic acid methyl ester; DSSTox_RID_75822; 9,12-Octadecadienoic acid, methyl ester, (Z,Z); cis-9,cis-12-Octadecadienoic acid, methyl ester; DSSTox_GSID_20843; 9,12-Octadecadienoic acid, methyl ester; Methyl octadeca-9,12-dienoate; CAS-112-63-0; methyl (9E,12Z)-octadeca-9,12-dienoate; EINECS 203-993-0; NSC 93981; Methyl linolate; AI3-03520; UNII-24N6726DE5; MFCD00009534; Natural methyl linoleate; Telfairic Acid methyl ester; SCHEMBL56345; (9Z,12Z)-9,12-Octadecadienoic acid methyl ester; 9,12-Octadecadienoic acid, methyl ester, (Z,Z)-; METHYL LINOLEATE [MI]; RADIA 7062; METHYL LINOLEATE [INCI]; CHEMBL3183866; DTXSID7020843; METHYL LINOLEATE [USP-RS]; Methyl linoleate, >=99% (GC); Methyl (Z,Z)-9,12-octadienoate; HY-N1481; ZINC4501378; Linoleic acid, methyl ester (8CI); Tox21_201403; Tox21_302917; Methyl linoleate, analytical standard; NSC-93981; s5759; AKOS025310767; METHYL OCTADEC-9,12-DIENOATE; Methyl cis,cis-9, 12-octadecadienoate; 1-O-methyl-(9Z,12Z)-octadecadienoate; METHYL CIS-9,CIS-12 LINOLEATE; s12107; NCGC00164324-01; NCGC00164324-02; NCGC00256520-01; NCGC00258954-01; (9Z,12Z)methyl octadeca-9,12-dienoate; AC-33782; AS-63648; (9Z,12Z)-Methyloctadeca-9,12-dienoate; Methyl (9Z,12Z)-9,12-octadecadienoate; FEMA NO. 3411, METHYL LINOLEATE-; (9Z,12Z)-Octadecadienoic acid methyl ester; CS-0017021; L0078; Methyl (9Z,12Z)-9,12-octadecadienoate #; METHYL CIS-9,CIS-12-OCTADECADIENOATE; Methyl ester(Z,Z)-9,12-Octadecadienoic acid; cis,cis-octadeca-9,12-dienoic acid methyl ester; Octadecadienoic acid methyl ester, 9,12-(Z,Z)-; (9Z,12Z)-octadeca-9,12-dienoic acid methyl ester; J-002803; Q27137420; B7102443-24B7-4351-A24E-6617B1268CA6; Methyl linoleate, United States Pharmacopeia (USP) Reference Standard
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| CAS | 112-63-0 | |
| PubChem CID | 5284421 | |
| ChEMBL ID | CHEMBL3183866 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 294.5 | ALogp: | 6.9 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 15 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 21 | QED Weighted: | 0.222 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.858 | MDCK Permeability: | 0.00004790 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.059 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.908 | Plasma Protein Binding (PPB): | 97.88% |
| Volume Distribution (VD): | 2.86 | Fu: | 1.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.648 | CYP1A2-substrate: | 0.621 |
| CYP2C19-inhibitor: | 0.518 | CYP2C19-substrate: | 0.182 |
| CYP2C9-inhibitor: | 0.423 | CYP2C9-substrate: | 0.951 |
| CYP2D6-inhibitor: | 0.603 | CYP2D6-substrate: | 0.87 |
| CYP3A4-inhibitor: | 0.803 | CYP3A4-substrate: | 0.121 |
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ADMET: Excretion
| Clearance (CL): | 5.396 | Half-life (T1/2): | 0.913 |
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ADMET: Toxicity
| hERG Blockers: | 0.167 | Human Hepatotoxicity (H-HT): | 0.176 |
| Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.225 |
| Rat Oral Acute Toxicity: | 0.036 | Maximum Recommended Daily Dose: | 0.117 |
| Skin Sensitization: | 0.961 | Carcinogencity: | 0.352 |
| Eye Corrosion: | 0.426 | Eye Irritation: | 0.474 |
| Respiratory Toxicity: | 0.775 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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