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Linoleic acid

Odors

Receptor Interaction

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

General Information

Common Name: Linoleic acid
IUPAC Name: (9Z,12Z)-octadeca-9,12-dienoic acid
Molecular Formula: C10H10O3
SMILES: CCCCCC=CCC=CCCCCCCCC(=O)O
Inchi: 1S/C18H32O2/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,(H,19,20)/b7-6-,10-9-
Inchi Key: OYHQOLUKZRVURQ-HZJYTTRNSA-N
Cas No: 60-33-3

Functional Group

Acid

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 5280450
Zinc: ZINC3802188
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 178.18
Mass (g/mol) 280.24
Molar Refractivity 50.06
Net Charge -1
HBD 1
HBA 3
Rt Bonds 3
Rings
TPSA 46.53
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C) -5
Boiling Point (°C@760.00mm Hg) 365.00 to 366.00
Vapor Pressure (mmHg@25.00 °C) 1
Vapor Density (Air =1) 9.7
Fraction Csp3 0.10
LogP 5.885
iLOGP 1.75
XLOGP3 1.51
WLOGP 1.50
MLOGP 1.04
ESOL Log S -2.04
ESOL Solubility (mg/ml) 1.63
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -2.10
Ali Solubility (mg/ml) 1.43
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.99
Silicos-IT Solubility (mg/ml) 1.84
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.31
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.921
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.605
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 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 0
OATP1B3 inhibitor 0
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0