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3-Mercaptoheptan-4-one

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-Mercaptoheptan-4-one
IUPAC Name: 3-sulfanylheptan-4-one
Molecular Formula: C10H20O2
SMILES: CCCC(=O)C(CC)S
Inchi: 1S/C7H14OS/c1-3-5-6(8)7(9)4-2/h7,9H,3-5H2,1-2H3
Inchi Key: FUMNWNPDMTVHCC-UHFFFAOYSA-N
Cas No: 63458-78-6

Functional Group

Ketones
Sulfides

Drug Likeness

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

Cross References

PubChem: 3017418
Zinc: ZINC33605202
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 172.26
Mass (g/mol) 146.077
Molar Refractivity 50.35
Net Charge 2
HBD 1
HBA 2
Rt Bonds 2
Rings
TPSA 29.46
Hetero Atoms 9
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 192.70 
Vapor Pressure (mmHg@25.00 °C) 0.5
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.064
iLOGP 2.49
XLOGP3 1.89
WLOGP 1.96
MLOGP 1.52
ESOL Log S -1.97
ESOL Solubility (mg/ml) 1.86
ESOL Solubility (mol/l) 0.011
ESOL Class: esol_class Very soluble
Ali Log S -2.13
Ali Solubility (mg/ml) 1.27
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.80
Silicos-IT Solubility (mg/ml) 2.72
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) -6.01
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.511
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.113
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