| PUBCHEM ID |
67683363
|
| UNII |
KCU0C7RS7Z
|
| Preferred Term |
VELPATASVIR
|
| CAS |
1377049-84-7
|
| INCHIKEY |
FHCUMDQMBHQXKK-CDIODLITSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@H](C(N([C@@H](C)CC1)[C@@H]1c1nc2c(cc3OCc(cc(cc4)-c5cnc([C@H](C[C@H](COC)C6)N6C([C@@H](c6ccccc6)NC(OC)=O)=O)[nH]5)c4-c3c3)c3ccc2[nH]1)=O)NC(OC)=O
|
| Total Surface Area |
656,04
|
| Relative PSA |
0,26233
|
| TPSA |
193,1
|
| cLogS |
-7,666
|
| MW |
883,016
|
| cLogP |
5,4394
|
| H-Acceptors |
16
|
| H-Donors |
4
|
| Ro5 violations |
3
|
| Druglikeness |
-7,486
|
| DrugScore |
0,033705384272837
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,6676
|
| 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 |
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 |
1,1632
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5377
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7289
|
| Carcinogenicity (Three-class) |
Non-required
|
