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Biphenyl

Odors

Receptor Interaction

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

Odor Profile

Strength: high
Threshold: ow 0.0062 mg/cu m, high 0.3 mg/cu m

General Information

Common Name: Biphenyl
IUPAC Name: 1,1'-biphenyl
Molecular Formula: C12H10
SMILES: C1=CC=C(C=C1)C2=CC=CC=C2
Inchi: 1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
Inchi Key: ZUOUZKKEUPVFJK-UHFFFAOYSA-N
Cas No: 92-52-4

Functional Group

Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 7095
Zinc: ZINC968250
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.21
Mass (g/mol) 154.078
Molar Refractivity 51.88
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings 2
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 12
Aromatic Heavy Atoms 12
Melting Point (°C) 69
Boiling Point (°C@760.00mm Hg) 256.1
Vapor Pressure (mmHg@25.00 °C) 0.00893
Vapor Density (Air =1) 5.31
Fraction Csp3 0.00
LogP 3.354
iLOGP 2.26
XLOGP3 3.98
WLOGP 3.35
MLOGP 4.79
ESOL Log S -3.98
ESOL Solubility (mg/ml) 0.016
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.68
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.90
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) -4.41
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.725
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.052
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
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