| PUBCHEM ID |
76972843
|
| UNII |
I4U9NZS9T5
|
| Preferred Term |
VINFORMIDE
|
| CAS |
54022-49-0
|
| INCHIKEY |
GLDSBTCHEGZWCV-NVDFJPPOSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@]1(CN(C2)CCc3c4[nH]c5c3cccc5)O[C@H]1[C@@H]2C[C@@]4(C(OC)=O)c(cc([C@@](CC1)([C@@H]2N1CC=C[C@]2(CC)[C@@H]([C@]1(C(OC)=O)O)OC(C)=O)[C@@H]1N1C=O)c1c1)c1OC
|
| Total Surface Area |
582,59
|
| Relative PSA |
0,25327
|
| TPSA |
163,47
|
| cLogS |
-5,612
|
| MW |
822,953
|
| cLogP |
2,6869
|
| H-Acceptors |
14
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
4,0047
|
| DrugScore |
0,326298732743463
|
| 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 |
1,0361
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
0,9947
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5799
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9471
|
| Carcinogenicity (Three-class) |
Non-required
|
