| PUBCHEM ID |
56594927
|
| UNII |
1494Q15E7Z
|
| Preferred Term |
FALDAPREVIR SODIUM
|
| CAS |
1215856-44-2
|
| INCHIKEY |
JYIOGGWFNHGWMN-CWNXUBRBSA-M
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)C(Nc1nc(-c2cc(O[C@@H](C[C@@H]3C(N[C@@](C4)([C@H]4C=C)C(O)=O)=O)CN3C([C@@H](C(C)(C)C)NC(OC3CCCC3)=O)=O)c(ccc(OC)c3Br)c3n2)cs1)=O
|
| Total Surface Area |
599,23
|
| Relative PSA |
0,31462
|
| TPSA |
226,62
|
| cLogS |
-8,299
|
| MW |
869,832
|
| cLogP |
5,8096
|
| H-Acceptors |
15
|
| H-Donors |
4
|
| Ro5 violations |
3
|
| Druglikeness |
-31,044
|
| DrugScore |
0,085648143468628
|
| 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 |
0,6557
|
| 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 |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,1261
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6724
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5701
|
| Carcinogenicity (Three-class) |
Non-required
|
