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Ethion

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Ethion
IUPAC Name: diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-?5-phosphane
Molecular Formula: C9H22O4P2S4
SMILES: CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
Inchi: 1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3
Inchi Key: RIZMRRKBZQXFOY-UHFFFAOYSA-N
Cas No: 563-12-2

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 2
Egan Violations 2
Muegge Violations 2

Cross References

PubChem: 3286
Zinc: ZINC2034740
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 384.48
Mass (g/mol) 383.988
Molar Refractivity 96.03
Net Charge
HBD
HBA 4
Rt Bonds 12
Rings
TPSA 171.32
Hetero Atoms 10
Heavy Atoms 19
Aromatic Heavy Atoms 0
Melting Point (°C) -12 to -13
Boiling Point (°C@760.00mm Hg) 165 @ 0.3 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 5.005
iLOGP 3.52
XLOGP3 5.07
WLOGP 6.31
MLOGP 0.44
ESOL Log S -4.63
ESOL Solubility (mg/ml) 0.009
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -8.41
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -3.01
Silicos-IT Solubility (mg/ml) 0.37
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.05
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.761
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 4.248
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
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