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3-Methylanisole

Odors

Receptor Interaction

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

General Information

Common Name: 3-Methylanisole
IUPAC Name: 1-methoxy-3-methylbenzene
Molecular Formula: C8H10O
SMILES: CC1=CC(=CC=C1)OC
Inchi: 1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3
Inchi Key: OSIGJGFTADMDOB-UHFFFAOYSA-N
Cas No: 100-84-5

Functional Group

Ethers

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7530
Zinc: ZINC1693360
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 122.16
Mass (g/mol) 122.073
Molar Refractivity 37.90
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) -47
Boiling Point (°C@760.00mm Hg) 175.00 to 177.00
Vapor Pressure (mmHg@25.00 °C) 1.797
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 2.004
iLOGP 2.14
XLOGP3 2.66
WLOGP 2.00
MLOGP 2.14
ESOL Log S -2.70
ESOL Solubility (mg/ml) 0.243
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.51
Ali Solubility (mg/ml) 0.38
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.87
Silicos-IT Solubility (mg/ml) 0.17
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) -5.16
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.619
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.112
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