| PUBCHEM ID |
121231434
|
| UNII |
2XJ0D6E0XC
|
| Preferred Term |
VERUCOPEPTIN
|
| CAS |
138067-14-8
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@H](C)C[C@@H](C)C[C@@H](C)/C=C(\C)/[C@@H]([C@@H](CC1)OC)O[C@@]1([C@](C)(C(N[C@H]([C@@H](C(C)C)OC(CN(C)C(CNC(CN(C)C(CN(C([C@H]1N2NCCC1)=O)O)=O)=O)=O)=O)C2=O)=O)O)O
|
| Total Surface Area |
679,89
|
| Relative PSA |
0,30764
|
| TPSA |
256,92
|
| cLogS |
-2,732
|
| MW |
896,089
|
| cLogP |
-0,8231
|
| H-Acceptors |
20
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
9,1724
|
| DrugScore |
0,479889377925733
|
| 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 |
0,0138
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3661
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5309
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7377
|
| Carcinogenicity (Three-class) |
Non-required
|
