| PUBCHEM ID |
72941955
|
| UNII |
979225Y5MN
|
| Preferred Term |
IMP-321
|
| CAS |
928150-91-8
|
| INCHIKEY |
ONKCBKDTKZIWHZ-MRWFHJSOSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
NCCCC[C@@H](C(N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN(C(CNC(CCC(NCCc1cnc[nH]1)=O)=O)=O)C(CNC(CCC(NCCc1cnc[nH]1)=O)=O)=O)C(N)=O)=O)=O)NC([C@H](Cc(cc1)ccc1O)NC(c(cc1)ccc1NC(NN)=S)=O)=O
|
| Total Surface Area |
977,03
|
| Relative PSA |
0,43454
|
| TPSA |
536,35
|
| cLogS |
-5,077
|
| MW |
1259,41
|
| cLogP |
-5,8328
|
| H-Acceptors |
32
|
| H-Donors |
17
|
| Ro5 violations |
3
|
| Druglikeness |
2,0068
|
| DrugScore |
0,208975658679631
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,205
|
| 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 |
1,5565
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3518
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,528
|
| Carcinogenicity (Three-class) |
Non-required
|
