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Kohinool

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Kohinool
IUPAC Name: 3,5,6,6-tetramethyl-4-methylideneheptan-2-ol
Molecular Formula: C10H20O
SMILES: CC(C(C)O)C(=C)C(C)C(C)(C)C
Inchi: 1S/C12H24O/c1-8(9(2)11(4)13)10(3)12(5,6)7/h9-11,13H,1H2,2-7H3
Inchi Key: KQHNSYOQXVRMSX-UHFFFAOYSA-N
Cas No: 81787-06-6

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 21909238
Zinc: ZINC113509942
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 156.27
Mass (g/mol) 184.183
Molar Refractivity 50.38
Net Charge
HBD
HBA 1
Rt Bonds 7
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 239.00 to 240.00
Vapor Pressure (mmHg@25.00 °C) 0.007
Vapor Density (Air =1)
Fraction Csp3 0.90
LogP 3.322
iLOGP 2.61
XLOGP3 3.51
WLOGP 3.18
MLOGP 2.70
ESOL Log S -2.56
ESOL Solubility (mg/ml) 0.432
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -3.55
Ali Solubility (mg/ml) 0.04
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.07
Silicos-IT Solubility (mg/ml) 0.13
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) -4.76
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.03
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.585
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