| PUBCHEM ID |
119081372
|
| UNII |
FF801627ZH
|
| Preferred Term |
2'-(PIPERIDYL)-11.BETA.,17.ALPHA.,21-TRIHYDROXY-16.ALPHA.-METHYL-20-OXOPREGN-4-ENO(3,2-C)PYRAZOLE
|
| CAS |
54941-93-4
|
| INCHIKEY |
FKDIKJOLRXVWHI-BTDGBXNYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](C[C@H]([C@@H](CC1)[C@@H]2[C@](C)(C3)C1=Cc1c3cnn1C1CCNCC1)[C@@]1(C)C[C@H]2O)[C@]1(C(CO)=O)O
|
| Total Surface Area |
347,3
|
| Relative PSA |
0,23507
|
| TPSA |
107,61
|
| cLogS |
-3,197
|
| MW |
483,651
|
| cLogP |
1,9231
|
| H-Acceptors |
7
|
| H-Donors |
4
|
| Ro5 violations |
0
|
| Druglikeness |
6,6554
|
| DrugScore |
0,337607219941638
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,7098
|
| 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 |
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 |
1,1228
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5928
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8669
|
| Carcinogenicity (Three-class) |
Non-required
|
