| PUBCHEM ID |
76969888
|
| UNII |
0E1T06685X
|
| Preferred Term |
DOLUTEGRAVIR SODIUM MONOHYDRATE
|
| CAS |
1229006-39-6
|
| INCHIKEY |
UDYLZWGOPQBQQT-ZSYJTXGQSA-M
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](CCO[C@H]1CN(C=C(C(NCc(ccc(F)c2)c2F)=O)C2=O)C3=C2[O-])N1C3=O
|
| Total Surface Area |
288,23
|
| Relative PSA |
0,28436
|
| TPSA |
102,01
|
| cLogS |
-2,579
|
| MW |
418,375
|
| cLogP |
-1,9552
|
| H-Acceptors |
8
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
5,3914
|
| DrugScore |
0,82600808701165
|
| 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 |
0,8114
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-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 |
Non-inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2561
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5802
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4646
|
| Carcinogenicity (Three-class) |
Non-required
|
