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Allyl thiopropionate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Allyl thiopropionate
IUPAC Name: S-prop-2-enyl propanethioate
Molecular Formula: C6H10OS
SMILES: CCC(=O)SCC=C
Inchi: 1S/C6H10OS/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3
Inchi Key: GKRISGLFPMFKSX-UHFFFAOYSA-N
Cas No: 41820-22-8

Functional Group

Acid
Alkene
Esters
Thiols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 61995
Zinc: ZINC1850438
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 130.21
Mass (g/mol) 130.045
Molar Refractivity 38.27
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings
TPSA 42.37
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 150.00 to 151.00
Vapor Pressure (mmHg@25.00 °C) 3.667
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 1.842
iLOGP 2.16
XLOGP3 1.77
WLOGP 1.84
MLOGP 1.28
ESOL Log S -1.50
ESOL Solubility (mg/ml) 4.13
ESOL Solubility (mol/l) 0.032
ESOL Class: esol_class Very soluble
Ali Log S -2.28
Ali Solubility (mg/ml) 0.69
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.54
Silicos-IT Solubility (mg/ml) 3.71
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.84
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.537
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.468
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