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Allyl propyl sulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Allyl propyl sulfide
IUPAC Name: 1-prop-2-enylsulfanylpropane
Molecular Formula: C6H12S
SMILES: CCCSCC=C
Inchi: 1S/C6H12S/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3
Inchi Key: JMLIYQJQKZYHDQ-UHFFFAOYSA-N
Cas No: 27817-67-0

Functional Group

Sulfides

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 98781
Zinc: ZINC1644622
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 116.22
Mass (g/mol) 116.066
Molar Refractivity 38.07
Net Charge
HBD
HBA 0
Rt Bonds 4
Rings
TPSA 25.30
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 144.00 
Vapor Pressure (mmHg@25.00 °C) 7.426
Vapor Density (Air =1) 4
Fraction Csp3 0.67
LogP 2.316
iLOGP 2.28
XLOGP3 2.41
WLOGP 2.32
MLOGP 2.46
ESOL Log S -1.81
ESOL Solubility (mg/ml) 1.78
ESOL Solubility (mol/l) 0.015
ESOL Class: esol_class Very soluble
Ali Log S -2.58
Ali Solubility (mg/ml) 0.3
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.98
Silicos-IT Solubility (mg/ml) 1.21
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) -5.30
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.654
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.047
Carcinogenicity (Binary) 1
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