| PUBCHEM ID |
72942012
|
| UNII |
81DVJ4GWP5
|
| Preferred Term |
5,5'-BIS(2-(4-(BENZO(D)ISOTHIAZOL-3-YL)PIPERAZIN-1-YL)ETHYL)-6,6'-DICHLORO-3-HYDROXY-(3,3'-BIINDOLINE)-2,2'-DIONE
|
| CAS |
1303996-68-0
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O[C@@]([C@@H](c(cc(CCN(CC1)CCN1c1nsc2c1cccc2)c(Cl)c1)c1N1)C1=O)(c(c(N1)c2)cc(CCN(CC3)CCN3c3nsc4c3cccc4)c2Cl)C1=O
|
| Total Surface Area |
581,98
|
| Relative PSA |
0,23877
|
| TPSA |
173,65
|
| cLogS |
-7,024
|
| MW |
839,871
|
| cLogP |
6,7348
|
| H-Acceptors |
11
|
| H-Donors |
3
|
| Ro5 violations |
3
|
| Druglikeness |
9,2096
|
| DrugScore |
0,16318776262661
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,6375
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3729
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6308
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6459
|
| Carcinogenicity (Three-class) |
Non-required
|
