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Cyclohexanethiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Cyclohexanethiol
IUPAC Name: cyclohexanethiol
Molecular Formula: C6H12S
SMILES: C1CCC(CC1)S
Inchi: 1S/C6H12S/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
Inchi Key: CMKBCTPCXZNQKX-UHFFFAOYSA-N
Cas No: 1569-69-3

Functional Group

Thiols

Drug Likeness

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

Cross References

PubChem: 15290
Zinc: ZINC4619394
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 116.22
Mass (g/mol) 116.066
Molar Refractivity 36.77
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -118
Boiling Point (°C@760.00mm Hg) 157.00 to 159.00
Vapor Pressure (mmHg@25.00 °C) 1.3
Vapor Density (Air =1) 4
Fraction Csp3 1.00
LogP 2.249
iLOGP 2.00
XLOGP3 2.73
WLOGP 2.25
MLOGP 2.21
ESOL Log S -2.28
ESOL Solubility (mg/ml) 0.609
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -3.20
Ali Solubility (mg/ml) 0.07
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.37
Silicos-IT Solubility (mg/ml) 4.94
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.07
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.607
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