| PUBCHEM ID |
118796427
|
| UNII |
90Q52N2EEN
|
| Preferred Term |
6,16.BETA.-DIMETHYL-20-OXO-11.BETA.,17.ALPHA.,21-TRIOL-2'-(P-FLUOROPHENYL)PREGNA-4,6-DIENO(3,2-C)PYRAZOLE
|
| CAS |
31738-10-0
|
| INCHIKEY |
HMIRYTLYTWFOPG-CPWYQTSJSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](C[C@H]([C@H]([C@@H]1[C@]2(C)C3)C=C(C)C2=Cc2c3cnn2-c(cc2)ccc2F)[C@@]2(C)C[C@H]1O)[C@]2(C(CO)=O)O
|
| Total Surface Area |
357,36
|
| Relative PSA |
0,19638
|
| TPSA |
95,58
|
| cLogS |
-4,584
|
| MW |
506,616
|
| cLogP |
2,7589
|
| H-Acceptors |
6
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
5,6299
|
| DrugScore |
0,360634033769621
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,9419
|
| P-glycoprotein Substrate |
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 |
High 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 |
0,8429
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8169
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6303
|
| Carcinogenicity (Three-class) |
Non-required
|
