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4-Tert-Butylcyclohexanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4-Tert-Butylcyclohexanol
IUPAC Name: 4-tert-butylcyclohexan-1-ol
Molecular Formula: C10H20O
SMILES: CC(C)(C)C1CCC(CC1)O
Inchi: 1S/C10H20O/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9,11H,4-7H2,1-3H3
Inchi Key: CCOQPGVQAWPUPE-UHFFFAOYSA-N
Cas No: 98-52-2

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: 7391
Zinc: ZINC1597124
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 156.27
Mass (g/mol) 156.151
Molar Refractivity 48.97
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) 65.00 to 70.00
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 0.035
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.584
iLOGP 2.44
XLOGP3 2.98
WLOGP 2.58
MLOGP 2.45
ESOL Log S -2.62
ESOL Solubility (mg/ml) 0.375
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.07
Ali Solubility (mg/ml) 0.13
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.71
Silicos-IT Solubility (mg/ml) 3.07
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.14
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.823
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.054
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