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5-Sulfanylundecan-6-one

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 5-Sulfanylundecan-6-one
IUPAC Name: 5-sulfanylundecan-6-one
Molecular Formula: C8H14OS2
SMILES: CCCCCC(=O)C(CCCC)S
Inchi: 1S/C11H22OS/c1-3-5-7-8-10(12)11(13)9-6-4-2/h11,13H,3-9H2,1-2H3
Inchi Key: QETSTZQFHRSMEQ-UHFFFAOYSA-N
Cas No: 66427-21-2

Functional Group

Ketones
Thiols

Drug Likeness

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

Cross References

PubChem: 20372968
Zinc: ZINC60227238
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 190.33
Mass (g/mol) 202.139
Molar Refractivity 55.48
Net Charge
HBD
HBA 1
Rt Bonds 6
Rings
TPSA 67.67
Hetero Atoms 2
Heavy Atoms 11
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 0.62
LogP 3.624
iLOGP 2.11
XLOGP3 1.55
WLOGP 2.23
MLOGP 1.97
ESOL Log S -1.60
ESOL Solubility (mg/ml) 4.78
ESOL Solubility (mol/l) 0.025
ESOL Class: esol_class Very soluble
Ali Log S -2.58
Ali Solubility (mg/ml) 0.5
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.13
Silicos-IT Solubility (mg/ml) 1.41
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.36
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.751
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.209
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