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Oleic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Oleic acid
IUPAC Name: (Z)-octadec-9-enoic acid
Molecular Formula: C10H10O4
SMILES: CCCCCCCCC=CCCCCCCCC(=O)O
Inchi: nChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
Inchi Key: ZQPPMHVWECSIRJ-KTKRTIGZSA-N
Cas No: 112-80-1

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: 445639
Zinc: ZINC6845860
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 194.18
Mass (g/mol) 282.256
Molar Refractivity 51.63
Net Charge -1
HBD 2
HBA 4
Rt Bonds 3
Rings
TPSA 66.76
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C) 13.00 to 14.00
Boiling Point (°C@760.00mm Hg) 194.00 to 195.00
Vapor Pressure (mmHg@25.00 °C) 1
Vapor Density (Air =1)
Fraction Csp3 0.10
LogP 6.109
iLOGP 1.62
XLOGP3 1.51
WLOGP 1.39
MLOGP 1.00
ESOL Log S -2.11
ESOL Solubility (mg/ml) 1.49
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -2.52
Ali Solubility (mg/ml) 0.59
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.42
Silicos-IT Solubility (mg/ml) 7.43
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.41
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.886
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.696
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