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Methyl benzoate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Methyl benzoate
IUPAC Name: methyl benzoate
Molecular Formula: C8H8O2
SMILES: COC(=O)C1=CC=CC=C1
Inchi: 1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
Inchi Key: QPJVMBTYPHYUOC-UHFFFAOYSA-N
Cas No: 93-58-3

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 7150
Zinc: ZINC156868
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.15
Mass (g/mol) 136.052
Molar Refractivity 37.72
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) -13.00 to -12.00
Boiling Point (°C@760.00mm Hg) 198.00 to 199.00
Vapor Pressure (mmHg@25.00 °C) 0.38
Vapor Density (Air =1) 4.68
Fraction Csp3 0.12
LogP 1.473
iLOGP 1.98
XLOGP3 2.12
WLOGP 1.47
MLOGP 1.93
ESOL Log S -2.33
ESOL Solubility (mg/ml) 0.634
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.30
Ali Solubility (mg/ml) 0.68
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.44
Silicos-IT Solubility (mg/ml) 0.49
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) -5.63
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.684
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.455
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