| PUBCHEM ID |
72201066
|
| UNII |
0QBH3Y8M6J
|
| Preferred Term |
CARDIOTOXIN III
|
| CAS |
11061-96-4
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@H](C)[C@@H](C(N[C@@H](CC(O)=O)C(N[C@@H](C(C)C)C(N[C@@H](CSSC[C@@H](C(N[C@@H](CSSC[C@@H](C(N[C@@H](CC(N)=O)C(O)=O)=O)NC([C@H](CCCNC(N)=N)NC([C@H](CC(O)=O)NC([C@H]([C@@H](C)O)NC([C@H](CC(N)=O)N1)=O)=O)=O)=O)C1=O)=O)NC([C@H](C(C)C)NC([C@H](Cc(cc1)ccc1O)
|
| Total Surface Area |
5143,4
|
| Relative PSA |
0,42158
|
| TPSA |
2833,2
|
| cLogS |
-26,06
|
| MW |
6802,36
|
| cLogP |
-39,53
|
| H-Acceptors |
158
|
| H-Donors |
87
|
| Ro5 violations |
3
|
| Druglikeness |
-16,592
|
| DrugScore |
0,125000007871354
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
----
|
| Human Intestinal Absorption |
----
|
| Caco-2 Permeability I |
----
|
| Caco-2 Permeability II |
|
| P-glycoprotein Substrate |
----
|
| P-glycoprotein Inhibitor I |
----
|
| P-glycoprotein Inhibitor II |
----
|
| Renal Organic Cation Transporter |
----
|
| Subcellular localization |
----
|
| CYP450 2C9 Substrate |
----
|
| CYP450 2D6 Substrate |
----
|
| CYP450 3A4 Substrate |
----
|
| CYP450 1A2 Inhibitor |
----
|
| CYP450 2C9 Inhibitor |
----
|
| CYP450 2D6 Inhibitor |
----
|
| CYP450 2C19 Inhibitor |
----
|
| CYP450 3A4 Inhibitor |
----
|
| CYP Inhibitory Promiscuity |
----
|
| Human Ether-a-go-go-Related Gene Inhibition I |
----
|
| Human Ether-a-go-go-Related Gene Inhibition II |
0.9429
|
| AMES Toxicity |
----
|
| Carcinogens |
----
|
| Fish Toxicity I |
----
|
| Fish Toxicity II |
|
| Tetrahymena Pyriformis Toxicity I |
----
|
| Tetrahymena Pyriformis Toxicity II |
|
| Tetrahymena Pyriformis Toxicity |
----
|
| Biodegradation |
----
|
| Acute Oral Toxicity |
----
|
| Rat Acute Toxicity |
|
| Carcinogenicity (Three-class) |
----
|
