| PUBCHEM ID |
118984466
|
| UNII |
I18S89P20R
|
| Preferred Term |
DEGARELIX ACETATE
|
| CAS |
934246-14-7
|
| INCHIKEY |
QMBXFMRFTMPFEY-XDPVAHNXSA-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)ccc1NC(N)=O)NC([C@@H](Cc(cc1)ccc1NC([C@H](CC(N1)=O)NC1=O)=O)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)=
|
| Total Surface Area |
1236,9
|
| Relative PSA |
0,33486
|
| TPSA |
512,87
|
| cLogS |
-11,766
|
| MW |
1632,28
|
| cLogP |
1,0736
|
| H-Acceptors |
34
|
| H-Donors |
17
|
| Ro5 violations |
3
|
| Druglikeness |
1,2963
|
| DrugScore |
0,132749372602841
|
| 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 |
-0,1736
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
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 |
1,4223
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5622
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7005
|
| Carcinogenicity (Three-class) |
Non-required
|
