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Monobenzone

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Monobenzone
IUPAC Name: 4-phenylmethoxyphenol
Molecular Formula: C13H12O2
SMILES: C1=CC=C(C=C1)COC2=CC=C(C=C2)O
Inchi: 1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2
Inchi Key: VYQNWZOUAUKGHI-UHFFFAOYSA-N
Cas No: 103-16-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 7638
Zinc: ZINC1748
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 200.23
Mass (g/mol) 200.084
Molar Refractivity 59.44
Net Charge
HBD 1
HBA 2
Rt Bonds 3
Rings 2
TPSA 29.46
Hetero Atoms 2
Heavy Atoms 15
Aromatic Heavy Atoms 12
Melting Point (°C) 122.5
Boiling Point (°C@760.00mm Hg) 359.00 to 360.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.08
LogP 2.971
iLOGP 2.25
XLOGP3 3.43
WLOGP 2.82
MLOGP 2.69
ESOL Log S -3.64
ESOL Solubility (mg/ml) 0.046
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.73
Ali Solubility (mg/ml) 0.04
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.49
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) -5.09
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.62
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.186
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
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 1