Chlorpyrifos
IUPAC name: diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-λ-phosphane
CAS Number: 2921-88-2
Class: Organic compound
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 3 |
เห็ดแครง |
Spit gills |
Schizophyllum commune Fr. |
Schizophyllaceae |
2D Structure
Compound Properties
SMILES
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC
Physicochemical Properties
| Formula |
C9H11Cl3NO3PS |
| Molecular wieght(g/mol) |
350.59 |
| Num. of Heavy atoms |
18 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.44 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
77.92 |
| TPSA (square Angstrom) |
82.48 |
Lipophilicity
| iLOGP |
3.18 |
| XLOGP3 |
4.96 |
| WLOGP |
5.37 |
| MLOGP |
1.81 |
| Silicos-IT LOGP |
4.87 |
| Consensus LOGP |
4.04 |
Water Solubility
| ESOL |
|
| LogS |
-4.99 |
Solubility(mg/ml) |
3.59E-03 |
Solubility(mol/l) |
1.03E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-6.43 |
Solubility(mg/ml) |
1.30E-04 |
Solubility(mol/l) |
3.71E-07 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-4.86 |
Solubility(mg/ml) |
4.84E-03 |
Solubility(mol/l) |
1.38E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
Yes |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-4.92 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
2 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
3.31 |
