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2-Bromophenol

Odors

Receptor Interaction

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

General Information

Common Name: 2-Bromophenol
IUPAC Name: 2-bromophenol
Molecular Formula: C6H5BrO
SMILES: C1=CC=C(C(=C1)O)Br
Inchi: 1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H
Inchi Key: VADKRMSMGWJZCF-UHFFFAOYSA-N
Cas No: 95-56-7

Functional Group

Phenol

Drug Likeness

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

Cross References

PubChem: 7244
Zinc: ZINC388200
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 173.01
Mass (g/mol) 171.952
Molar Refractivity 36.16
Net Charge -1
HBD 1
HBA 1
Rt Bonds 0
Rings 1
TPSA 20.23
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C) 5.6
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 2.155
iLOGP 1.71
XLOGP3 2.35
WLOGP 2.15
MLOGP 2.24
ESOL Log S -2.95
ESOL Solubility (mg/ml) 0.195
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.41
Ali Solubility (mg/ml) 0.67
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.67
Silicos-IT Solubility (mg/ml) 0.37
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.69
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.88
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.546
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