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4-Sulfanylnonan-5-one

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 4-Sulfanylnonan-5-one
IUPAC Name: 4-sulfanylnonan-5-one
Molecular Formula: C8H10O6
SMILES: CCCCC(=O)C(CCC)S
Inchi: 1S/C9H18OS/c1-3-5-7-8(10)9(11)6-4-2/h9,11H,3-7H2,1-2H3
Inchi Key: YSPDTYGUKRLWHO-UHFFFAOYSA-N
Cas No: 63458-80--0

Functional Group

Ketones
Thiols

Drug Likeness

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

Cross References

PubChem: 20519098
Zinc: ZINC145410932
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 202.16
Mass (g/mol) 174.108
Molar Refractivity 44.92
Net Charge
HBD 2
HBA 6
Rt Bonds 6
Rings
TPSA 100.90
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.38
LogP 2.844
iLOGP 0.91
XLOGP3 -0.28
WLOGP 0.04
MLOGP -0.08
ESOL Log S -0.52
ESOL Solubility (mg/ml) 60.9
ESOL Solubility (mol/l) 0.301
ESOL Class: esol_class Very soluble
Ali Log S -1.38
Ali Solubility (mg/ml) 8.44
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw 0.39
Silicos-IT Solubility (mg/ml) 497
Silicos-IT Solubility (mol/l) 2.46
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.73
Bioavailability Score 0.56
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.709
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.379
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