| PUBCHEM ID |
58031952
|
| UNII |
2WU922TK3L
|
| Preferred Term |
PIBRENTASVIR
|
| CAS |
1353900-92-1
|
| INCHIKEY |
VJYSBPDEJWLKKJ-NLIMODCCSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H]([C@H](C(N(CCC1)[C@H]1c1nc2cc(F)c([C@H](CC[C@H]3c(cc4[nH]c([C@@H](CCC5)N5C([C@@H]([C@H](C)OC)NC(OC)=O)=O)nc4c4)c4F)N3c(cc3F)cc(F)c3N(CC3)CCC3c(cc3)ccc3F)cc2[nH]1)=O)NC(OC)=O)OC
|
| Total Surface Area |
802,45
|
| Relative PSA |
0,22332
|
| TPSA |
199,58
|
| cLogS |
-8,735
|
| MW |
1113,2
|
| cLogP |
7,3934
|
| H-Acceptors |
18
|
| H-Donors |
4
|
| Ro5 violations |
3
|
| Druglikeness |
-5,7058
|
| DrugScore |
6,95831430608349E-02
|
| 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 |
0,9057
|
| 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 |
1,1985
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6518
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,616
|
| Carcinogenicity (Three-class) |
Non-required
|
