| PUBCHEM ID |
73425518
|
| UNII |
47LZ6UGI1U
|
| Preferred Term |
GSK-728921A
|
| CAS |
1072924-64-1
|
| INCHIKEY |
JTBFBDVJVVFAQO-IVRQEYNQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](C[C@@H]([C@H](C[C@H](C([C@]1(C)C=C2)=CC2=O)O)[C@@]11F)[C@]2(C)C[C@@H]1O)[C@@]2(C(SCF)=O)OC(c1ccco1)=O
|
| Total Surface Area |
362,26
|
| Relative PSA |
0,29515
|
| TPSA |
139,34
|
| cLogS |
-5,098
|
| MW |
536,59
|
| cLogP |
2,2097
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
3,3239
|
| DrugScore |
0,489947953354003
|
| 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 |
0,7574
|
| 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 |
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 |
0,2026
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,2037
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6875
|
| Carcinogenicity (Three-class) |
Danger
|
