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beta-Bromostyrene

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: beta-Bromostyrene
IUPAC Name: [(E)-2-bromoethenyl]benzene
Molecular Formula: C9H10O
SMILES: C1=CC=C(C=C1)C=CBr
Inchi: 1S/C8H7Br/c9-7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
Inchi Key: YMOONIIMQBGTDU-VOTSOKGWSA-N
Cas No: 103-64-0

Functional Group

Hydrocarbons

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 5314126
Zinc: ZINC1586372
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 134.18
Mass (g/mol) 181.973
Molar Refractivity 42.50
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 6.00 to 7.00
Boiling Point (°C@760.00mm Hg) 219.00 to 220.00
Vapor Pressure (mmHg@25.00 °C) 0.123
Vapor Density (Air =1)
Fraction Csp3 0.11
LogP 3.052
iLOGP 1.98
XLOGP3 1.95
WLOGP 1.58
MLOGP 2.10
ESOL Log S -2.21
ESOL Solubility (mg/ml) 0.823
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -2.00
Ali Solubility (mg/ml) 1.34
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -2.28
Silicos-IT Solubility (mg/ml) 0.7
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.73
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.534
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.138
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Warning
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