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2-Methoxybiphenyl

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Methoxybiphenyl
IUPAC Name: 1-methoxy-2-phenylbenzene
Molecular Formula: C13H12O
SMILES: COC1=CC=CC=C1C2=CC=CC=C2
Inchi: 1S/C13H12O/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10H,1H3
Inchi Key: NLWCWEGVNJVLAX-UHFFFAOYSA-N
Cas No: 86-26-0

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 6835
Zinc: ZINC1577178
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 184.23
Mass (g/mol) 184.089
Molar Refractivity 58.37
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 2
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 14
Aromatic Heavy Atoms 12
Melting Point (°C) 28.00 to 33.00
Boiling Point (°C@760.00mm Hg) 273.00 to 274.00
Vapor Pressure (mmHg@25.00 °C) 0.009
Vapor Density (Air =1)
Fraction Csp3 0.08
LogP 3.362
iLOGP 2.55
XLOGP3 3.24
WLOGP 3.36
MLOGP 3.34
ESOL Log S -3.53
ESOL Solubility (mg/ml) 0.055
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.11
Ali Solubility (mg/ml) 0.14
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -5.04
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.12
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.84
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.735
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
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 1
OCT2 inhibitor 0