| PUBCHEM ID |
76958312
|
| UNII |
CNN7Y60164
|
| Preferred Term |
PKI-179
|
| CAS |
1197160-28-3
|
| INCHIKEY |
WXUUCRLKXQMWRY-OYRHEFFESA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O=C(Nc(cc1)ccc1-c1nc(N2CCOCC2)nc(N2[C@@H]3COC[C@H]2CC3)n1)Nc1ccncc1
|
| Total Surface Area |
363,67
|
| Relative PSA |
0,29406
|
| TPSA |
117,63
|
| cLogS |
-5,957
|
| MW |
488,55
|
| cLogP |
2,1894
|
| H-Acceptors |
11
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
1,5217
|
| DrugScore |
5,61740044373905E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,8141
|
| 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 |
Non-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 |
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 |
1,609
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3326
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3483
|
| Carcinogenicity (Three-class) |
Non-required
|
