| PUBCHEM ID |
73759973
|
| UNII |
V6WWR8GWPT
|
| Preferred Term |
VIOPURPURIN
|
| CAS |
27178-51-4
|
| INCHIKEY |
FATRUFVHELUUPL-RKDXNWHRSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](Cc1c2c(O)c(c(oc(C(c(cc3C[C@H](C)O4)c5c(O)c3C4=O)=O)c3C5=O)c3c(OC)c3O)c3c1)OC2=O
|
| Total Surface Area |
360,76
|
| Relative PSA |
0,37579
|
| TPSA |
169,8
|
| cLogS |
-8,385
|
| MW |
544,467
|
| cLogP |
3,8351
|
| H-Acceptors |
11
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-0,3236
|
| DrugScore |
0,176961193468662
|
| Mutagenic |
low
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,6983
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,112
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,1296
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,7975
|
| Carcinogenicity (Three-class) |
Danger
|
