| PUBCHEM ID |
76959217
|
| UNII |
G729YPP47L
|
| Preferred Term |
.BETA.-AMANITIN
|
| CAS |
21150-22-1
|
| INCHIKEY |
IEQCUEXVAPAFMQ-SXZCQOKQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@@H](C)[C@H](C(NCC(N[C@H](C[S@](c1c(C[C@H](C(NC2)=O)NC([C@@H]([C@H](C)[C@@H](CO)O)NC([C@@H](C[C@@H](C3)O)N3C([C@@H](CC(O)=O)N3)=O)=O)=O)c(ccc(O)c4)c4[nH]1)=O)C3=O)=O)=O)NC2=O
|
| Total Surface Area |
647,29
|
| Relative PSA |
0,46863
|
| TPSA |
394,3
|
| cLogS |
-1,294
|
| MW |
919,964
|
| cLogP |
-5,6679
|
| H-Acceptors |
24
|
| H-Donors |
13
|
| Ro5 violations |
3
|
| Druglikeness |
8,2308
|
| DrugScore |
0,497110335193116
|
| 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 |
0,0992
|
| 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 |
High FHMT
|
| Fish Toxicity II |
1,5716
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3514
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6587
|
| Carcinogenicity (Three-class) |
Non-required
|
