| PUBCHEM ID |
69249482
|
| UNII |
XD269G3O31
|
| Preferred Term |
BMS-593214
|
| CAS |
1004551-40-9
|
| INCHIKEY |
UZOHOGNUODEPEP-USOMCTOXSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COc(c(O)c1)cc([C@H]([C@@H](C2)[C@H]3c4c2cccc4)Nc(cc2)c3cc2C(N)=N)c1-c(cc1)ccc1C(O)=O
|
| Total Surface Area |
369,8
|
| Relative PSA |
0,24762
|
| TPSA |
128,66
|
| cLogS |
-5,837
|
| MW |
505,572
|
| cLogP |
4,1535
|
| H-Acceptors |
7
|
| H-Donors |
5
|
| Ro5 violations |
1
|
| Druglikeness |
0,81262
|
| DrugScore |
0,347336654951263
|
| 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 |
-0,1191
|
| 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 |
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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2816
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9058
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6322
|
| Carcinogenicity (Three-class) |
Non-required
|
