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beta-Selinene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: beta-Selinene
IUPAC Name: (3R,4aS,8aR)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
Molecular Formula: C10H14O2
SMILES: CC(=C)C1CCC2(CCCC(=C)C2C1)C
Inchi: 1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1
Inchi Key: YOVSPTNQHMDJAG-QLFBSQMISA-N
Cas No: 17066-67-0

Functional Group

Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 442393
Zinc: ZINC8234293
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 166.22
Mass (g/mol) 204.188
Molar Refractivity 46.80
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 2
TPSA 29.60
Hetero Atoms 0
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 260.00 to 263.00
Vapor Pressure (mmHg@25.00 °C) 0.017
Vapor Density (Air =1)
Fraction Csp3 0.70
LogP 4.725
iLOGP 2.15
XLOGP3 1.57
WLOGP 1.70
MLOGP 1.27
ESOL Log S -1.79
ESOL Solubility (mg/ml) 2.67
ESOL Solubility (mol/l) 0.016
ESOL Class: esol_class Very soluble
Ali Log S -1.80
Ali Solubility (mg/ml) 2.62
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.91
Silicos-IT Solubility (mg/ml) 2.04
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) -6.20
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.309
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.052
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 1
OCT2 inhibitor 0