| PUBCHEM ID |
71587196
|
| UNII |
0R0G91RV69
|
| Preferred Term |
SODIUM BISCHLOROPHENYL SULFAMINE
|
| CAS |
58727-01-8
|
| INCHIKEY |
FQWVTOWRZJSJTK-SEPHDYHBSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OS(c1c(/C=C/c(ccc(NS(c(cc2)ccc2NS(c(cc2)cc(Cl)c2Cl)(=O)=O)(=O)=O)c2)c2S(O)(=O)=O)ccc(NS(c(cc2)ccc2NS(c(cc2)cc(Cl)c2Cl)(=O)=O)(=O)=O)c1)(=O)=O
|
| Total Surface Area |
690,26
|
| Relative PSA |
0,35279
|
| TPSA |
343,7
|
| cLogS |
-9,24
|
| MW |
1098,86
|
| cLogP |
3,0284
|
| H-Acceptors |
18
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
0,67248
|
| DrugScore |
4,27640263497119E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,4951
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,1878
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6191
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1239
|
| Carcinogenicity (Three-class) |
Non-required
|
