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Methyl propanesulfinate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Methyl propanesulfinate
IUPAC Name: methyl propane-1-sulfinate
Molecular Formula: C4H10O2S
SMILES: CCCS(=O)OC
Inchi: 1S/C4H10O2S/c1-3-4-7(5)6-2/h3-4H2,1-2H3
Inchi Key: CMLBKHWHZQICER-UHFFFAOYSA-N
Cas No: 41892-32-4

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 536502
Zinc: ZINC38811676
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 122.19
Mass (g/mol) 122.04
Molar Refractivity 30.70
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings
TPSA 45.51
Hetero Atoms 3
Heavy Atoms 7
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 1.00
LogP 0.707
iLOGP 1.82
XLOGP3 0.62
WLOGP 1.57
MLOGP 0.49
ESOL Log S -0.79
ESOL Solubility (mg/ml) 19.8
ESOL Solubility (mol/l) 0.162
ESOL Class: esol_class Very soluble
Ali Log S -1.15
Ali Solubility (mg/ml) 8.64
Ali Solubility (mol/l) 0.07
Ali Class Very soluble
Silicos-IT LogSw -1.18
Silicos-IT Solubility (mg/ml) 8.15
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.61
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.203
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.338
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