| PUBCHEM ID |
90469965
|
| UNII |
V0392408J4
|
| Preferred Term |
.MU.-CONOTOXIN G IIIB
|
| CAS |
140678-12-2
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@@H](C(N(C[C@@H](C1)O)[C@@H]1C(N(C[C@@H](C1)O)[C@@H]1C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CCCCN)C(N[C@@H](CSSC[C@@H](C(N[C@@H](C)C(N)=O)=O)NC([C@H](CSSC[C@@H]1NC([C@H](CSSC[C@@H](C(N[C@@H](CCCCN)C(N(C[C@@H](C2)O)[C@@H]2C(N[C@@H](CCSC)C(N[C@H]2CCCCN)=O)
|
| Total Surface Area |
1935,7
|
| Relative PSA |
0,5124
|
| TPSA |
1338,1
|
| cLogS |
-5,474
|
| MW |
2640,21
|
| cLogP |
-24,636
|
| H-Acceptors |
69
|
| H-Donors |
42
|
| Ro5 violations |
3
|
| Druglikeness |
-1,2316
|
| DrugScore |
0,212030382481757
|
| 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 |
-0,559
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
1,6541
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,347
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8854
|
| Carcinogenicity (Three-class) |
Non-required
|
