| PUBCHEM ID |
59889887
|
| UNII |
ZVP1FK4TAQ
|
| Preferred Term |
VERNAMYCIN B.GAMMA.
|
| CAS |
28979-74-0
|
| INCHIKEY |
BYRKDHSWMQLYJB-MEZHDJEVSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@@H](C(N[C@H](C)C(N(CCC1)[C@@H]1C(N(C)[C@@H](Cc(cc1)ccc1N(C)C)C(N(CCC(C1)=O)[C@@H]1C(N[C@H]1c2ccccc2)=O)=O)=O)=O)=O)NC(c2ncccc2O)=O)OC1=O
|
| Total Surface Area |
630,09
|
| Relative PSA |
0,29674
|
| TPSA |
227,96
|
| cLogS |
-3,279
|
| MW |
852,943
|
| cLogP |
0,1372
|
| H-Acceptors |
18
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
6,2899
|
| DrugScore |
0,279856837322179
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,2871
|
| 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 |
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 |
1,1862
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4625
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,1793
|
| Carcinogenicity (Three-class) |
Non-required
|
