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Carotol

Odors

Receptor Interaction

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

General Information

Common Name: Carotol
IUPAC Name: (3R,3aS,8aR)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol
Molecular Formula: C15H24
SMILES: CC1=CCC2(CCC(C2(CC1)O)C(C)C)C
Inchi: 1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1
Inchi Key: XZYQCFABZDVOPN-ILXRZTDVSA-N
Cas No: 465-28-1

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 442347
Zinc: ZINC1729384
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 204.35
Mass (g/mol) 222.198
Molar Refractivity 66.88
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 2
TPSA 0.00
Hetero Atoms 1
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 295.00 to 296.00
Vapor Pressure (mmHg@25.00 °C) 0.00015
Vapor Density (Air =1)
Fraction Csp3 0.87
LogP 3.92
iLOGP 3.20
XLOGP3 4.62
WLOGP 4.42
MLOGP 5.65
ESOL Log S -4.02
ESOL Solubility (mg/ml) 0.02
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.35
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.52
Silicos-IT Solubility (mg/ml) 0.06
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -4.27
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.083
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 4.101
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
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