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2-Tert-Butylcyclohexanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Tert-Butylcyclohexanol
IUPAC Name: 2-tert-butylcyclohexan-1-ol
Molecular Formula: C7H8OS
SMILES: CC(C)(C)C1CCCCC1O
Inchi: 1S/C10H20O/c1-10(2,3)8-6-4-5-7-9(8)11/h8-9,11H,4-7H2,1-3H3
Inchi Key: DLTWBMHADAJAAZ-UHFFFAOYSA-N
Cas No: 13491-79-7

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 26068
Zinc: ZINC1758746
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 140.20
Mass (g/mol) 156.151
Molar Refractivity 39.32
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 45.31
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 206.93
Vapor Pressure (mmHg@25.00 °C) 0.054
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP 2.584
iLOGP 1.85
XLOGP3 1.72
WLOGP 2.34
MLOGP 1.10
ESOL Log S -2.07
ESOL Solubility (mg/ml) 1.19
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -2.29
Ali Solubility (mg/ml) 0.72
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.38
Silicos-IT Solubility (mg/ml) 0.58
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) -5.93
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.879
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.292
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