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alpha-Thujene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: alpha-Thujene
IUPAC Name: 2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-ene
Molecular Formula: C10H16
SMILES: CC1=CCC2(C1C2)C(C)C
Inchi: 1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3
Inchi Key: KQAZVFVOEIRWHN-UHFFFAOYSA-N
Cas No: 2867-05--2

Functional Group

Alkene
Bicyclic

Drug Likeness

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

Cross References

PubChem: 17868
Zinc: ZINC2035755 
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 1
Rings 2
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 150.00 to 152.00
Vapor Pressure (mmHg@25.00 °C) 4.772
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 2.999
iLOGP 2.67
XLOGP3 2.85
WLOGP 3.00
MLOGP 4.29
ESOL Log S -2.41
ESOL Solubility (mg/ml) 0.525
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.51
Ali Solubility (mg/ml) 0.42
Ali Solubility (mol/l) 0
Ali Class 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) -5.11
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.773
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.195
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