| PUBCHEM ID |
122201228
|
| UNII |
96MQ078Z27
|
| Preferred Term |
6-((5-CHLORO-4-((2-(ISOPROPYLSULFONYL)PHENYL)AMINO)PYRIMIDIN-2-YL)AMINO)-2-MERCAPTO-4-METHYL-3-(PIPERIDIN-4-YL)PHENOL
|
| CAS |
|
| INCHIKEY |
SRZKKBXBIZUQIH-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)S(c(cccc1)c1Nc(nc(Nc(cc(C)c(C1CCNCC1)c1S)c1O)nc1)c1Cl)(=O)=O
|
| Total Surface Area |
394,21
|
| Relative PSA |
0,30595
|
| TPSA |
163,42
|
| cLogS |
-8,041
|
| MW |
548,13
|
| cLogP |
5,158
|
| H-Acceptors |
8
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
-1,1217
|
| DrugScore |
0,161645697234796
|
| 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 |
0,8572
|
| P-glycoprotein Substrate |
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 |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4449
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4385
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5148
|
| Carcinogenicity (Three-class) |
Non-required
|
