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2,6-Dimethylstyrene

Odors

Receptor Interaction

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

General Information

Common Name: 2,6-Dimethylstyrene
IUPAC Name: 2-ethenyl-1,3-dimethylbenzene
Molecular Formula: C10H12
SMILES: CC1=C(C(=CC=C1)C)C=C
Inchi: 1S/C10H12/c1-4-10-8(2)6-5-7-9(10)3/h4-7H,1H2,2-3H3
Inchi Key: OWRKXOZFTROHSH-UHFFFAOYSA-N
Cas No: 27576-03-0

Functional Group

Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 16266
Zinc: ZINC2012372
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 132.20
Mass (g/mol) 132.0939
Molar Refractivity 46.46
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings 1
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 193.12
Vapor Pressure (mmHg@25.00 °C) 0.659
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 2.946
iLOGP 2.39
XLOGP3 3.43
WLOGP 2.84
MLOGP 4.38
ESOL Log S -3.20
ESOL Solubility (mg/ml) 0.084
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.11
Ali Solubility (mg/ml) 0.1
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.58
Silicos-IT Solubility (mg/ml) 0.03
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.67
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.802
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.701
Carcinogenicity (Binary) 1
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