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Styrene

Odors

Receptor Interaction

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

Odor Profile

Strength: high
Threshold: (low) 0.4300 mg/cu m; Odor (high) 860.00 mg/cu m

General Information

Common Name: Styrene
IUPAC Name: styrene
Molecular Formula: C8H8
SMILES: C=CC1=CC=CC=C1
Inchi: 1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
Inchi Key: PPBRXRYQALVLMV-UHFFFAOYSA-N
Cas No: 100-42-5

Functional Group

Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 7501
Zinc: ZINC968269
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 104.15
Mass (g/mol) 104.063
Molar Refractivity 36.53
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings 1
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C) -31.00 to -30.00
Boiling Point (°C@760.00mm Hg) 145.00 to 146.00
Vapor Pressure (mmHg@25.00 °C) 6.205
Vapor Density (Air =1) 3.6
Fraction Csp3 0.00
LogP 2.33
iLOGP 1.99
XLOGP3 2.95
WLOGP 2.22
MLOGP 3.76
ESOL Log S -2.83
ESOL Solubility (mg/ml) 0.153
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.61
Ali Solubility (mg/ml) 0.25
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.77
Silicos-IT Solubility (mg/ml) 0.18
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -4.84
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.441
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.8
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