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Phenol

Odors

Receptor Interaction

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

Odor Profile

Strength: high
Threshold: 0.048 ppm

General Information

Common Name: Phenol
IUPAC Name: phenol
Molecular Formula: C6H6O
SMILES: C1=CC=C(C=C1)O
Inchi: 1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
Inchi Key: ISWSIDIOOBJBQZ-UHFFFAOYSA-N
Cas No: 108-95-2

Functional Group

Alcohols
Phenol

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 996
Zinc: ZINC5133329
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 94.11
Mass (g/mol) 94.042
Molar Refractivity 28.46
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 6
Melting Point (°C) 38.00 to 41.00
Boiling Point (°C@760.00mm Hg) 181.00 to 182.00
Vapor Pressure (mmHg@25.00 °C) 0.614
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 1.392
iLOGP 1.24
XLOGP3 1.46
WLOGP 1.39
MLOGP 1.45
ESOL Log S -1.98
ESOL Solubility (mg/ml) 0.991
ESOL Solubility (mol/l) 0.011
ESOL Class: esol_class Very soluble
Ali Log S -1.49
Ali Solubility (mg/ml) 3.04
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -1.73
Silicos-IT Solubility (mg/ml) 1.74
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.84
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.435
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.588
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
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