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Benzoin

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Benzoin
IUPAC Name: 2-hydroxy-1,2-diphenylethanone
Molecular Formula: C14H12O2
SMILES: C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O
Inchi: 1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
Inchi Key: ISAOCJYIOMOJEB-UHFFFAOYSA-N
Cas No: 9000-72-0

Functional Group

Alcohols
Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 8400
Zinc: ZINC76
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 212.24
Mass (g/mol) 212.084
Molar Refractivity 62.29
Net Charge
HBD 1
HBA 2
Rt Bonds 3
Rings 2
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 16
Aromatic Heavy Atoms 12
Melting Point (°C) 137.22
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.07
LogP 2.603
iLOGP 1.88
XLOGP3 2.13
WLOGP 2.28
MLOGP 2.33
ESOL Log S -2.85
ESOL Solubility (mg/ml) 0.296
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.54
Ali Solubility (mg/ml) 0.61
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.34
Silicos-IT Solubility (mg/ml) 0.01
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) -6.08
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.955
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.191
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
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