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Formothion

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Formothion
IUPAC Name: 2-dimethoxyphosphinothioylsulfanyl-N-formyl-N-methylacetamide
Molecular Formula: C6H12NO4PS2
SMILES: CN(C=O)C(=O)CSP(=S)(OC)OC
Inchi: 1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3
Inchi Key: AIKKULXCBHRFOS-UHFFFAOYSA-N
Cas No: 2540-82-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 17345
Zinc: ZINC2036065
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 257.27
Mass (g/mol) 256.995
Molar Refractivity 59.97
Net Charge
HBD
HBA 4
Rt Bonds 7
Rings
TPSA 123.04
Hetero Atoms 8
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C) 25-26
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 0.852
iLOGP 1.59
XLOGP3 1.48
WLOGP 1.50
MLOGP -1.09
ESOL Log S -1.91
ESOL Solubility (mg/ml) 3.2
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -3.67
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -0.50
Silicos-IT Solubility (mg/ml) 81.7
Silicos-IT Solubility (mol/l) 0.32
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.82
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.595
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.092
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0