| PUBCHEM ID |
91936863
|
| UNII |
LX752BD95Y
|
| Preferred Term |
RUZASVIR
|
| CAS |
1613081-64-3
|
| INCHIKEY |
AXWDHVUJXNOWCC-RAEGKSCOSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@H](C(N(CCC1)[C@@H]1c1ncc(-c(cc2)cc3c2n([C@H](c2cnc(C4CC4)s2)Oc2c-4c(F)cc(-c5cnc([C@H](CCC6)N6C([C@H](C(C)C)NC(OC)=O)=O)[nH]5)c2)c4c3)[nH]1)=O)NC(OC)=O
|
| Total Surface Area |
687,97
|
| Relative PSA |
0,29115
|
| TPSA |
229,93
|
| cLogS |
-8,74
|
| MW |
947,103
|
| cLogP |
7,165
|
| H-Acceptors |
17
|
| H-Donors |
4
|
| Ro5 violations |
3
|
| Druglikeness |
-7,3886
|
| DrugScore |
5,67241306269267E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,8824
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
1,2064
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6555
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5805
|
| Carcinogenicity (Three-class) |
Non-required
|
