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Diphenylmethane

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Diphenylmethane
IUPAC Name: benzylbenzene
Molecular Formula: C13H12
SMILES: C1=CC=C(C=C1)CC2=CC=CC=C2
Inchi: 1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2
Inchi Key: CZZYITDELCSZES-UHFFFAOYSA-N
Cas No: 101-81-5

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: 7580
Zinc: ZINC1680359
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 168.23
Mass (g/mol) 168.094
Molar Refractivity 55.90
Net Charge
HBD
HBA 0
Rt Bonds 2
Rings 2
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 13
Aromatic Heavy Atoms 12
Melting Point (°C) 25.00 to 27.00
Boiling Point (°C@760.00mm Hg) 262.00 to 265.00
Vapor Pressure (mmHg@25.00 °C) 0.016
Vapor Density (Air =1) 5.79
Fraction Csp3 0.08
LogP 3.277
iLOGP 2.42
XLOGP3 4.14
WLOGP 3.28
MLOGP 5.06
ESOL Log S -4.04
ESOL Solubility (mg/ml) 0.015
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -3.85
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -5.31
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) -4.39
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.585
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.631
Carcinogenicity (Binary) 0
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