| PUBCHEM ID |
57524484
|
| UNII |
W5MD5CX5XG
|
| Preferred Term |
O-DEMETHYL APREMILAST GLUCURONIDE
|
| CAS |
1384814-89-4
|
| INCHIKEY |
FEVPQGVGJIHPEA-RWIDXYMRSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCOc(cc([C@H](CS(C)(=O)=O)N(C(c1c2c(NC(C)=O)ccc1)=O)C2=O)cc1)c1O[C@H]([C@H]([C@@H]([C@H]1O)O)O)O[C@H]1C(O)=O
|
| Total Surface Area |
422,06
|
| Relative PSA |
0,4221
|
| TPSA |
234,68
|
| cLogS |
-3,069
|
| MW |
622,602
|
| cLogP |
-1,2697
|
| H-Acceptors |
15
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-0,35106
|
| DrugScore |
0,392340569012623
|
| 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 |
0,4772
|
| 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 |
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 |
1,312
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4716
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5923
|
| Carcinogenicity (Three-class) |
Non-required
|
