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2-Methylanisole

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Methylanisole
IUPAC Name: 1-methoxy-2-methylbenzene
Molecular Formula: C2H6S2
SMILES: CC1=CC=CC=C1OC
Inchi: 1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3
Inchi Key: DTFKRVXLBCAIOZ-UHFFFAOYSA-N
Cas No: 578-58-5

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: 33637
Zinc: ZINC1693358
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 94.20
Mass (g/mol) 122.073
Molar Refractivity 27.59
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 77.60
Hetero Atoms 1
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) -34.1
Boiling Point (°C@760.00mm Hg) 170.00 to 172.00
Vapor Pressure (mmHg@25.00 °C) 1.9
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.004
iLOGP 1.40
XLOGP3 1.33
WLOGP 1.19
MLOGP 0.84
ESOL Log S -1.26
ESOL Solubility (mg/ml) 5.15
ESOL Solubility (mol/l) 0.055
ESOL Class: esol_class Very soluble
Ali Log S -2.56
Ali Solubility (mg/ml) 0.26
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -0.45
Silicos-IT Solubility (mg/ml) 33.7
Silicos-IT Solubility (mol/l) 0.36
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.93
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.74
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.717
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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