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Cubebol

Odors

Receptor Interaction

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

General Information

Common Name: Cubebol
IUPAC Name: (1R,4S,5R,6R,7S,10R)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]decan-4-ol
Molecular Formula: C11H19NO
SMILES: CC1CCC(C2C13C2C(CC3)(C)O)C(C)C
Inchi: 1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14+,15-/m1/s1
Inchi Key: KONGRWVLXLWGDV-BYGOPZEFSA-N
Cas No: 23445-02-5

Functional Group

Phenol

Drug Likeness

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

Cross References

PubChem: 11276107
Zinc: ZINC14947738
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 181.27
Mass (g/mol) 222.198
Molar Refractivity 57.04
Net Charge
HBD 1
HBA 1
Rt Bonds 7
Rings 3
TPSA 29.10
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) 64.00 to 65.00
Boiling Point (°C@760.00mm Hg) 279.00 to 280.00
Vapor Pressure (mmHg@25.00 °C) 0.00048
Vapor Density (Air =1)
Fraction Csp3 0.55
LogP 3.466
iLOGP 2.81
XLOGP3 2.40
WLOGP 2.43
MLOGP 2.26
ESOL Log S -2.01
ESOL Solubility (mg/ml) 1.76
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Soluble
Ali Log S -2.65
Ali Solubility (mg/ml) 0.4
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.45
Silicos-IT Solubility (mg/ml) 0.64
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.70
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 2.425
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 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0