| PUBCHEM ID |
71587612
|
| UNII |
513P3772TA
|
| Preferred Term |
P-113D
|
| CAS |
190673-60-0
|
| INCHIKEY |
UIBPZXXSPHGPDS-UXLZJAPBSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](C(N[C@@H](CCCCN)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](Cc1cnc[nH]1)C(N[C@@H](Cc1cnc[nH]1)C(NCC(N[C@@H](Cc(cc1)ccc1O)C(N[C@@H](CCCCN)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CCCCN)C(N[C@@H](Cc1ccccc1)C(N[C@@H](Cc1cnc[nH]1)C(N)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)N
|
| Total Surface Area |
1225,9
|
| Relative PSA |
0,43359
|
| TPSA |
697,34
|
| cLogS |
-4,232
|
| MW |
1563,84
|
| cLogP |
-8,5839
|
| H-Acceptors |
41
|
| H-Donors |
26
|
| Ro5 violations |
3
|
| Druglikeness |
4,7392
|
| DrugScore |
0,418948954979859
|
| 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 |
-0,9419
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,8136
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2145
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5213
|
| Carcinogenicity (Three-class) |
Non-required
|
