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alpha-Pinene

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: alpha-Pinene
IUPAC Name: 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
Molecular Formula: C10H16
SMILES: CC1=CCC2CC1C2(C)C
Inchi: 1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3
Inchi Key: GRWFGVWFFZKLTI-UHFFFAOYSA-N
Cas No: 80-56-8

Functional Group

Cyclic
Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 6654
Zinc: ZINC967579
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) -64.00 to -62.00
Boiling Point (°C@760.00mm Hg) 155.00 to 156.00
Vapor Pressure (mmHg@25.00 °C) 4.75
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 2.999
iLOGP 2.63
XLOGP3 4.48
WLOGP 3.00
MLOGP 4.29
ESOL Log S -3.51
ESOL Solubility (mg/ml) 0.042
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.20
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.23
Silicos-IT Solubility (mg/ml) 0.81
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.95
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.94
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.527
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