| PUBCHEM ID |
90479606
|
| UNII |
EQE3I70J3W
|
| Preferred Term |
OMBITASVIR HEMINONAHYDRATE
|
| CAS |
1456607-70-7
|
| INCHIKEY |
AWMWWEBJJCSJHI-MVJJBPFMSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@H](C(N(CCC1)[C@@H]1C(Nc1ccc([C@H](CC[C@H]2c(cc3)ccc3NC([C@H](CCC3)N3C([C@H](C(C)C)NC(OC)=O)=O)=O)N2c2ccc(C(C)(C)C)cc2)cc1)=O)=O)NC(OC)=O
|
| Total Surface Area |
686,35
|
| Relative PSA |
0,22544
|
| TPSA |
178,72
|
| cLogS |
-8,488
|
| MW |
894,123
|
| cLogP |
6,9293
|
| H-Acceptors |
15
|
| H-Donors |
4
|
| Ro5 violations |
3
|
| Druglikeness |
-9,7322
|
| DrugScore |
0,043892657258547
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,8879
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
1,2274
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5436
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6517
|
| Carcinogenicity (Three-class) |
Non-required
|
