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Cyclohexanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Cyclohexanol
IUPAC Name: cyclohexanol
Molecular Formula: C6H12O
SMILES: C1CCC(CC1)O
Inchi: 1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
Inchi Key: HPXRVTGHNJAIIH-UHFFFAOYSA-N
Cas No: 108-93-0

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7966
Zinc: ZINC1532765 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 100.16
Mass (g/mol) 100.089
Molar Refractivity 30.00
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 25.5
Boiling Point (°C@760.00mm Hg) 158
Vapor Pressure (mmHg@25.00 °C) 0.975
Vapor Density (Air =1) 3.5
Fraction Csp3 1.00
LogP 1.311
iLOGP 1.76
XLOGP3 1.23
WLOGP 1.31
MLOGP 1.14
ESOL Log S -1.24
ESOL Solubility (mg/ml) 5.82
ESOL Solubility (mol/l) 0.058
ESOL Class: esol_class Very soluble
Ali Log S -1.25
Ali Solubility (mg/ml) 5.6
Ali Solubility (mol/l) 0.06
Ali Class Very soluble
Silicos-IT LogSw -0.66
Silicos-IT Solubility (mg/ml) 21.8
Silicos-IT Solubility (mol/l) 0.22
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.04
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.665
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.952
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