| PUBCHEM ID |
90479564
|
| UNII |
HRQ5901O78
|
| Preferred Term |
PARITAPREVIR DIHYDRATE
|
| CAS |
1456607-71-8
|
| INCHIKEY |
AWGQIDLXYMGEEH-RHSIAEQTSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cc(nc1)cnc1C(N[C@H](CCCCC/C=C\[C@@H](C1)[C@@]1(C(NS(C1CC1)(=O)=O)=O)NC([C@@H](C1)N2C[C@H]1Oc1nc3ccccc3c3ccccc13)=O)C2=O)=O
|
| Total Surface Area |
548,03
|
| Relative PSA |
0,29484
|
| TPSA |
198,03
|
| cLogS |
-7,608
|
| MW |
765,889
|
| cLogP |
4,2702
|
| H-Acceptors |
14
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-0,046825
|
| DrugScore |
0,138442647849173
|
| 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 |
0,4983
|
| 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 |
High 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 |
1,4721
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,479
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4841
|
| Carcinogenicity (Three-class) |
Non-required
|
