| PUBCHEM ID |
72722244
|
| UNII |
3KU5345YJF
|
| Preferred Term |
BECLABUVIR HYDROCHLORIDE
|
| CAS |
958002-36-3
|
| INCHIKEY |
IHXVACFNNPBRLK-OZSFMWOHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN(C)S(NC(c(cc1)cc2c1c(C1CCCCC1)c(-c(cc1)c([C@@H]3C4)cc1OC)n2C[C@]34C(N1[C@@H]2CN(C)C[C@H]1CC2)=O)=O)(=O)=O
|
| Total Surface Area |
466,57
|
| Relative PSA |
0,2007
|
| TPSA |
112,57
|
| cLogS |
-5,52
|
| MW |
659,849
|
| cLogP |
6,1183
|
| H-Acceptors |
10
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
4,5265
|
| DrugScore |
0,143986020682571
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,3458
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-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 |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
Low 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 |
1,4248
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5519
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7076
|
| Carcinogenicity (Three-class) |
Non-required
|
