| PUBCHEM ID |
118984468
|
| UNII |
16U7H60184
|
| Preferred Term |
SIMEPREVIR SODIUM
|
| CAS |
1241946-89-3
|
| INCHIKEY |
LLXQGDWGCCKOQP-MVZLLIIPSA-M
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)c1csc(-c2nc3c(C)c(OC)ccc3c(O[C@@H](C[C@@H]3C(N[C@@](C4)([C@@H]4/C=C\CCCCN4C)C(NS(C5CC5)(=O)=O)=O)=O)C[C@@H]3C4=O)c2)n1
|
| Total Surface Area |
539,18
|
| Relative PSA |
0,2902
|
| TPSA |
193,51
|
| cLogS |
-6,548
|
| MW |
749,951
|
| cLogP |
5,3017
|
| H-Acceptors |
12
|
| H-Donors |
2
|
| Ro5 violations |
3
|
| Druglikeness |
5,069
|
| DrugScore |
0,13118105100262
|
| 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 |
0,7994
|
| 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 |
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 |
1,3775
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5585
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6417
|
| Carcinogenicity (Three-class) |
Non-required
|
