| PUBCHEM ID |
119058031
|
| UNII |
Z5MJF4JC2P
|
| Preferred Term |
.MU.-CONOTOXIN K IIIB
|
| CAS |
1414409-06-5
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
NCCCC[C@@H](C(N[C@@H](Cc1c[nH]c2c1cccc2)C(N[C@@H](CSSC[C@@H](C(N[C@@H](CC(N)=O)C(N[C@@H](CSSC[C@@H](C(N)=O)NC([C@H](CSSC[C@@H]1NC(CNC([C@H](CC(N)=O)N)=O)=O)NC([C@H](CCCNC(N)=N)NC([C@H](CO)NC([C@H](Cc2c[nH]cn2)NC([C@H](CC(O)=O)NC([C@H](CCCNC(N)=N)N2)=O)=O)
|
| Total Surface Area |
1482,6
|
| Relative PSA |
0,5571
|
| TPSA |
1094,1
|
| cLogS |
-4,498
|
| MW |
2055,34
|
| cLogP |
-19,57
|
| H-Acceptors |
56
|
| H-Donors |
34
|
| Ro5 violations |
3
|
| Druglikeness |
3,0063
|
| DrugScore |
0,396168769934326
|
| 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 |
-0,9132
|
| 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 |
1,7113
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3419
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6078
|
| Carcinogenicity (Three-class) |
Non-required
|
