| PUBCHEM ID |
71587608
|
| UNII |
3N0Y1LR8V4
|
| Preferred Term |
PRAZARELIX ACETATE
|
| CAS |
188405-78-9
|
| INCHIKEY |
UYXOLEHMGDKCEI-OKBORMFFSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)C[C@@H](C(N[C@@H](CCCCNC(C)C)C(N(CCC1)[C@@H]1C(N[C@H](C)C(N)=O)=O)=O)=O)NC([C@@H](Cc(cc1)ccc1Nc1nnc(N)[nH]1)NC([C@H](Cc(cc1)ccc1Nc1nnc(N)[nH]1)NC([C@H](CO)NC([C@@H](Cc1cnccc1)NC([C@@H](Cc(cc1)ccc1Cl)NC([C@@H](Cc1cc2ccccc2cc1)NC(C)=O)=O)=O)=O)=O)=O)=O
|
| Total Surface Area |
1232,5
|
| Relative PSA |
0,34585
|
| TPSA |
529,69
|
| cLogS |
-12,689
|
| MW |
1613,29
|
| cLogP |
2,4389
|
| H-Acceptors |
35
|
| H-Donors |
18
|
| Ro5 violations |
3
|
| Druglikeness |
1,7903
|
| DrugScore |
0,223903578395562
|
| 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 |
-0,1503
|
| 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 |
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 |
1,3592
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,587
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,653
|
| Carcinogenicity (Three-class) |
Non-required
|
