| PUBCHEM ID |
121231153
|
| UNII |
S4Q3M7DA05
|
| Preferred Term |
VIROIDIN
|
| CAS |
53568-33-5
|
| INCHIKEY |
GGMBQTGHAVBBST-JTJGPURJSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@H](C(N[C@@H]([C@@H](C)O)C(N[C@@H](CO)C(N(C[C@@H]([C@@H]1O)O)[C@H]1C(N[C@H](C)C(N[C@H](Cc(c(cccc1)c1[nH]1)c1S(C)(=O)=O)C(N[C@@H]1C[C@@](C)(CO)O)=O)=O)=O)=O)=O)=O)NC1=O
|
| Total Surface Area |
630,69
|
| Relative PSA |
0,45151
|
| TPSA |
374,6
|
| cLogS |
-2,148
|
| MW |
896,97
|
| cLogP |
-5,8864
|
| H-Acceptors |
23
|
| H-Donors |
13
|
| Ro5 violations |
3
|
| Druglikeness |
1,3746
|
| DrugScore |
0,440959454686395
|
| 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 |
0,2731
|
| 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 |
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 |
1,6206
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3765
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5939
|
| Carcinogenicity (Three-class) |
Non-required
|
