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4-Mercapto-2-pentanone

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 4-Mercapto-2-pentanone
IUPAC Name: 4-sulfanylpentan-2-one
Molecular Formula: C6H12OS
SMILES: CC(CC(=O)C)S
Inchi: 1S/C5H10OS/c1-4(6)3-5(2)7/h5,7H,3H2,1-2H3
Inchi Key: KHIPEWLRUGVKIC-UHFFFAOYSA-N
Cas No: 92585-08-5

Functional Group

Ketones
Thiols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 527393
Zinc: ZINC32165360
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 132.22
Mass (g/mol) 118.045
Molar Refractivity 39.09
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings
TPSA 55.87
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 258.00 to 260.00
Vapor Pressure (mmHg@25.00 °C) 1.297
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 1.284
iLOGP 1.60
XLOGP3 1.48
WLOGP 1.53
MLOGP 1.39
ESOL Log S -1.39
ESOL Solubility (mg/ml) 5.33
ESOL Solubility (mol/l) 0.04
ESOL Class: esol_class Very soluble
Ali Log S -2.26
Ali Solubility (mg/ml) 0.73
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.18
Silicos-IT Solubility (mg/ml) 8.74
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.06
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.261
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.644
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