| PUBCHEM ID |
71580991
|
| UNII |
G9C7884M8M
|
| Preferred Term |
GSK-2838232
|
| CAS |
1443460-91-0
|
| INCHIKEY |
MEOWKUXNVNJAMY-PZFKGGKESA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)C(C(C1)=O)=C([C@H](CC2)[C@](C)(CC3)[C@@](C)(CC4)[C@@H]2[C@](C)(CC2)[C@H]4C(C)(C)[C@@H]2OC(CC(C)(C)C(O)=O)=O)[C@]13[C@@H](CN(CCN(C)C)Cc(cc1)ccc1Cl)O
|
| Total Surface Area |
605,61
|
| Relative PSA |
0,13609
|
| TPSA |
107,38
|
| cLogS |
-7,49
|
| MW |
809,569
|
| cLogP |
5,9259
|
| H-Acceptors |
8
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
2,2255
|
| DrugScore |
0,100945848455915
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,7248
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
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 |
0,7423
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8339
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7536
|
| Carcinogenicity (Three-class) |
Non-required
|
