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beta-Pinene

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: beta-Pinene
IUPAC Name: 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
Molecular Formula: C10H16
SMILES: CC1(C2CCC(=C)C1C2)C
Inchi: 1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
Inchi Key: WTARULDDTDQWMU-UHFFFAOYSA-N
Cas No: 127-91-3

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: 14896
Zinc: ZINC100020236
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.23
Mass (g/mol) 136.125
Molar Refractivity 45.22
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 3
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) -61.25
Boiling Point (°C@760.00mm Hg) 163.00 to 166.00
Vapor Pressure (mmHg@25.00 °C) 2.93
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 2.999
iLOGP 2.59
XLOGP3 4.16
WLOGP 3.00
MLOGP 4.29
ESOL Log S -3.31
ESOL Solubility (mg/ml) 0.067
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.87
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.48
Silicos-IT Solubility (mg/ml) 0.46
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) -4.18
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.751
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.405
Carcinogenicity (Binary) 0
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 1
OCT2 inhibitor 0