| PUBCHEM ID |
91667940
|
| UNII |
70K4I0I12Y
|
| Preferred Term |
16.ALPHA.-17.ALPHA.-ISOPROPYLIDENEDIOXY-4-PREGNEN-21-OL-3,20-DIONE 21-ACETATE
|
| CAS |
5095-00-1
|
| INCHIKEY |
UJUXTIHDKDJBLG-IMNLCBETSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(O[C@H]1C[C@H]([C@H]2CC3)[C@@]4(C)CC[C@H]2[C@](C)(CC2)C3=CC2=O)O[C@]14C(COC(C)=O)=O
|
| Total Surface Area |
316,98
|
| Relative PSA |
0,21806
|
| TPSA |
78,9
|
| cLogS |
-4,566
|
| MW |
444,566
|
| cLogP |
3,0664
|
| H-Acceptors |
6
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
1,0862
|
| DrugScore |
0,327617673835465
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,9099
|
| 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 |
-0,3888
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,2581
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6161
|
| Carcinogenicity (Three-class) |
Non-required
|
