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Styrene oxide

Odors

No information available

Receptor Interaction

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

Odor Profile

Threshold: r low 0.3093 mg/cu m; Odor high 1.9640 mg/cu m

General Information

Common Name: Styrene oxide
IUPAC Name: 2-phenyloxirane
Molecular Formula: C8H8O
SMILES: C1C(O1)C2=CC=CC=C2
Inchi: 1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2
Inchi Key: AWMVMTVKBNGEAK-UHFFFAOYSA-N
Cas No: 96-09-3

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: 7276
Zinc: ZINC901249
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 120.15
Mass (g/mol) 120.058
Molar Refractivity 35.19
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 2
TPSA 12.53
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) -37
Boiling Point (°C@760.00mm Hg) 194
Vapor Pressure (mmHg@25.00 °C) 0.633
Vapor Density (Air =1) 4.14
Fraction Csp3 0.25
LogP 1.758
iLOGP 1.92
XLOGP3 1.61
WLOGP 1.43
MLOGP 1.48
ESOL Log S -2.03
ESOL Solubility (mg/ml) 1.13
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -1.49
Ali Solubility (mg/ml) 3.93
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -2.41
Silicos-IT Solubility (mg/ml) 0.47
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) -5.89
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.584
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.83
Carcinogenicity (Binary) 0
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