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Methyl linoleate

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: low

General Information

Common Name: Methyl linoleate
IUPAC Name: methyl (9Z,12Z)-octadeca-9,12-dienoate
Molecular Formula: C18H36O
SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OC
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-
Inchi Key: WTTJVINHCBCLGX-NQLNTKRDSA-N
Cas No: 112-63-0

Functional Group

Alkene
Esters

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 1
Veber Violations 1
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 5284421
Zinc: ZINC4501378
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 268.48
Mass (g/mol) 294.256
Molar Refractivity 89.33
Net Charge
HBD 1
HBA 1
Rt Bonds 15
Rings
TPSA 20.23
Hetero Atoms 2
Heavy Atoms 19
Aromatic Heavy Atoms 0
Melting Point (°C) -35
Boiling Point (°C@760.00mm Hg) 373.00 to 374.00
Vapor Pressure (mmHg@25.00 °C) 0.000009
Vapor Density (Air =1)
Fraction Csp3 0.89
LogP 5.973
iLOGP 4.73
XLOGP3 7.45
WLOGP 6.02
MLOGP 4.79
ESOL Log S -5.21
ESOL Solubility (mg/ml) 0.002
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -7.71
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -5.86
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -2.65
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.938
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.909
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 0
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0