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Benzyl methyl ether

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Benzyl methyl ether
IUPAC Name: methoxymethylbenzene
Molecular Formula: C8H10O
SMILES: COCC1=CC=CC=C1
Inchi: 1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Inchi Key: GQKZBCPTCWJTAS-UHFFFAOYSA-N
Cas No: 538-86-3

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: 10869
Zinc: ZINC1586379
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 122.16
Mass (g/mol) 122.073
Molar Refractivity 37.30
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) -52.6
Boiling Point (°C@760.00mm Hg) 169.00 to 170.00
Vapor Pressure (mmHg@25.00 °C) 1.5
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 1.833
iLOGP 2.00
XLOGP3 1.92
WLOGP 1.68
MLOGP 1.87
ESOL Log S -2.17
ESOL Solubility (mg/ml) 0.829
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -1.74
Ali Solubility (mg/ml) 2.24
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.88
Silicos-IT Solubility (mg/ml) 0.16
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) -5.68
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.612
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.207
Carcinogenicity (Binary) 1
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