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Cyclopentanethiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Cyclopentanethiol
IUPAC Name: cyclopentanethiol
Molecular Formula: C5H10S
SMILES: C1CCC(C1)S
Inchi: 1S/C5H10S/c6-5-3-1-2-4-5/h5-6H,1-4H2
Inchi Key: WVDYBOADDMMFIY-UHFFFAOYSA-N
Cas No: 1679-07-8

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: 15510
Zinc: ZINC4501358
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 102.20
Mass (g/mol) 102.05
Molar Refractivity 31.96
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 130.00 to 132.00
Vapor Pressure (mmHg@25.00 °C) 1
Vapor Density (Air =1) 1
Fraction Csp3 1.00
LogP 1.859
iLOGP 1.87
XLOGP3 1.78
WLOGP 1.86
MLOGP 1.83
ESOL Log S -1.60
ESOL Solubility (mg/ml) 2.6
ESOL Solubility (mol/l) 0.025
ESOL Class: esol_class Very soluble
Ali Log S -2.21
Ali Solubility (mg/ml) 0.63
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.07
Silicos-IT Solubility (mg/ml) 8.66
Silicos-IT Solubility (mol/l) 0.08
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.66
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.545
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.57
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