| PUBCHEM ID |
58059494
|
| UNII |
WD5DUG7X38
|
| Preferred Term |
GS-6620
|
| CAS |
1350735-70-4
|
| INCHIKEY |
YAAQYJCOIFNMKX-RSTNYOGXSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](C(=O)OC(C)C)NP(=O)(OC[C@@H]1[C@H]([C@@]([C@](O1)(C#N)C2=CC=C3N2N=CN=C3N)(C)O)OC(=O)C(C)C)OC4=CC=CC=C4
|
| Total Surface Area |
470,24
|
| Relative PSA |
0,37509
|
| TPSA |
219,43
|
| cLogS |
-5,351
|
| MW |
644,62
|
| cLogP |
0,5379
|
| H-Acceptors |
15
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-19,571
|
| DrugScore |
7,27061550864317E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,0544
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
Non-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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,1731
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5918
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,628
|
| Carcinogenicity (Three-class) |
Non-required
|
