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Cubenol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Cubenol
IUPAC Name: 4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
Molecular Formula: C5H6N2S
SMILES: CC1CCC(C2C1(CCC(=C2)C)O)C(C)C
Inchi: 1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3
Inchi Key: COGPRPSWSKLKTF-UHFFFAOYSA-N
Cas No: 21284-22-0

Functional Group

Phenol

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 519857
Zinc: ZINC36421083
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 126.18
Mass (g/mol) 222.198
Molar Refractivity 33.75
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 2
TPSA 51.08
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 300.00 to 302.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 3.776
iLOGP 1.26
XLOGP3 1.17
WLOGP 1.20
MLOGP -0.25
ESOL Log S -1.85
ESOL Solubility (mg/ml) 1.79
ESOL Solubility (mol/l) 0.014
ESOL Class: esol_class Very soluble
Ali Log S -1.84
Ali Solubility (mg/ml) 1.83
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -2.11
Silicos-IT Solubility (mg/ml) 0.98
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.24
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.649
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.17
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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