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4-Methylbiphenyl

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4-Methylbiphenyl
IUPAC Name: 1-methyl-4-phenylbenzene
Molecular Formula: C13H12
SMILES: CC1=CC=C(C=C1)C2=CC=CC=C2
Inchi: 1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3
Inchi Key: ZZLCFHIKESPLTH-UHFFFAOYSA-N
Cas No: 644-08-6

Functional Group

Hydrocarbons

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 12566
Zinc: ZINC1095292
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 168.23
Mass (g/mol) 168.094
Molar Refractivity 56.84
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings 2
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 13
Aromatic Heavy Atoms 12
Melting Point (°C) 49.00 to 50.00
Boiling Point (°C@760.00mm Hg) 267.00 to 268.00
Vapor Pressure (mmHg@25.00 °C) 0.013
Vapor Density (Air =1)
Fraction Csp3 0.08
LogP 3.662
iLOGP 2.51
XLOGP3 4.63
WLOGP 3.66
MLOGP 5.06
ESOL Log S -4.42
ESOL Solubility (mg/ml) 0.006
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.36
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.29
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.04
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.74
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.154
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
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 0
OCT2 inhibitor 0