| PUBCHEM ID |
58310140
|
| UNII |
21P699C5FC
|
| Preferred Term |
SAMATASVIR
|
| CAS |
1312547-19-5
|
| INCHIKEY |
ATOLIHZIXHZSBA-BTSKBWHGSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@H](C(N(CCC1)[C@@H]1c1nc(ccc(-c2csc3c2scc3-c(cc2)ccc2-c2cnc([C@H](CCC3)N3C([C@@H](c3ccccc3)NC(OC)=O)=O)[nH]2)c2)c2[nH]1)=O)NC(OC)=O
|
| Total Surface Area |
651,66
|
| Relative PSA |
0,29589
|
| TPSA |
231,12
|
| cLogS |
-8,604
|
| MW |
885,08
|
| cLogP |
6,7923
|
| H-Acceptors |
14
|
| H-Donors |
4
|
| Ro5 violations |
3
|
| Druglikeness |
-6,6663
|
| DrugScore |
7,41255027295017E-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 |
0,571
|
| 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 |
1,3372
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5629
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5729
|
| Carcinogenicity (Three-class) |
Non-required
|
