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Methyl o-toluate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Methyl o-toluate
IUPAC Name: methyl 2-methylbenzoate
Molecular Formula: C7H10N2O
SMILES: CC1=CC=CC=C1C(=O)OC
Inchi: 1S/C9H10O2/c1-7-5-3-4-6-8(7)9(10)11-2/h3-6H,1-2H3
Inchi Key: WVWZECQNFWFVFW-UHFFFAOYSA-N
Cas No: 89-71-4

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 33094
Zinc: ZINC153306
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 138.17
Mass (g/mol) 150.068
Molar Refractivity 38.30
Net Charge
HBD
HBA 3
Rt Bonds 2
Rings 1
TPSA 35.01
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 215
Vapor Pressure (mmHg@25.00 °C) 0.2
Vapor Density (Air =1)
Fraction Csp3 0.43
LogP 1.782
iLOGP 1.92
XLOGP3 1.80
WLOGP 1.05
MLOGP 0.01
ESOL Log S -2.14
ESOL Solubility (mg/ml) 0.995
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.15
Ali Solubility (mg/ml) 0.97
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.54
Silicos-IT Solubility (mg/ml) 0.4
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.86
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.748
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.544
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 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0