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beta-Carene

Odors

Receptor Interaction

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

General Information

Common Name: beta-Carene
IUPAC Name: 7,7-dimethyl-3-methylidenebicyclo[4.1.0]heptane
Molecular Formula: C10H16
SMILES: CC1(C2C1CC(=C)CC2)C
Inchi: 1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
Inchi Key: LCWMKIHBLJLORW-UHFFFAOYSA-N
Cas No: 554-60-9

Functional Group

Alkene

Drug Likeness

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

Cross References

PubChem: 11129
Zinc: ZINC2034786
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 2
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 2.999
iLOGP 2.62
XLOGP3 3.01
WLOGP 3.00
MLOGP 4.29
ESOL Log S -2.58
ESOL Solubility (mg/ml) 0.358
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.67
Ali Solubility (mg/ml) 0.29
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) -4.99
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.772
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.01
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 0
OCT2 inhibitor 0