| PUBCHEM ID |
118984446
|
| UNII |
2K62B8Z6XF
|
| Preferred Term |
ENDOTHELIN-1
|
| CAS |
117399-94-7
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@H](C)[C@@H](C(N[C@@H](Cc1c[nH]c2c1cccc2)C(O)=O)=O)NC([C@H]([C@@H](C)CC)NC([C@H](CC(O)=O)NC([C@H](CC(C)C)NC([C@H](Cc1c[nH]cn1)NC([C@H](CSSC[C@@H](C(N[C@@H](CO)C(N[C@@H](CSSC[C@@H](C(N[C@@H](C(C)C)C(N[C@H](Cc(cc1)ccc1O)C(N[C@@H]1Cc2ccccc2)=O)=O)=O)NC([
|
| Total Surface Area |
1852,4
|
| Relative PSA |
0,43398
|
| TPSA |
1035,1
|
| cLogS |
-10,852
|
| MW |
2491,93
|
| cLogP |
-10,452
|
| H-Acceptors |
57
|
| H-Donors |
32
|
| Ro5 violations |
3
|
| Druglikeness |
-8,777
|
| DrugScore |
0,125377558506273
|
| 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 |
0,0512
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Nucleus
|
| 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 |
1,413
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4391
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9413
|
| Carcinogenicity (Three-class) |
Non-required
|
