| PUBCHEM ID |
59460554
|
| UNII |
EY997006X4
|
| Preferred Term |
PF-04064900
|
| CAS |
1000296-71-8
|
| INCHIKEY |
QBQVJZKXORIDPB-QAMFZHPYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCOC(C)(C)C(OCOC(C1=C(S[C@H](CC2)C[S@@]2=O)S[C@@H]([C@@H]2[C@H](C)O)N1C2=O)=O)=O
|
| Total Surface Area |
331,77
|
| Relative PSA |
0,43244
|
| TPSA |
189,25
|
| cLogS |
-2,598
|
| MW |
493,62
|
| cLogP |
1,4524
|
| H-Acceptors |
9
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
-2,9952
|
| DrugScore |
0,225614447375771
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,5282
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4031
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3875
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5965
|
| Carcinogenicity (Three-class) |
Non-required
|
