| PUBCHEM ID |
92044391
|
| UNII |
Z6GY125S9S
|
| Preferred Term |
LEDIPASVIR DIACETONE
|
| CAS |
1502655-48-2
|
| INCHIKEY |
LXKDKHCANHWUPC-YGWQTYEPSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@H](C(N(CC1(CC1)C1)[C@@H]1c1ncc(-c(cc2)cc(C3(F)F)c2-c(cc2)c3cc2-c(cc2)cc3c2nc([C@H]([C@@H]2C[C@H]4CC2)N4C([C@H](C(C)C)NC(OC)=O)=O)[nH]3)[nH]1)=O)NC(OC)=O
|
| Total Surface Area |
634,22
|
| Relative PSA |
0,23982
|
| TPSA |
174,64
|
| cLogS |
-9,427
|
| MW |
889,014
|
| cLogP |
7,5686
|
| H-Acceptors |
14
|
| H-Donors |
4
|
| Ro5 violations |
3
|
| Druglikeness |
-12,907
|
| DrugScore |
2,46132295048389E-02
|
| 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 |
0,607
|
| 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 |
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 |
1,1507
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6479
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7319
|
| Carcinogenicity (Three-class) |
Non-required
|
