| PUBCHEM ID |
71300927
|
| UNII |
C39P2J2358
|
| Preferred Term |
6.BETA.,17-DIHYDROXY-3,5-CYCLO-5.ALPHA.,17.ALPHA.-PREGN-20-ENE-21-CARBOXYLIC ACID .GAMMA.-LACTONE
|
| CAS |
7247-99-6
|
| INCHIKEY |
OUBYDRMNFCCAQT-IYDFACBSSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@](CC[C@@H]1C2)([C@H](CC3)[C@@H](C4)[C@@H](CC5)[C@@]3(C)[C@@]5(C=C3)OC3=O)[C@]12[C@@H]4O
|
| Total Surface Area |
231,84
|
| Relative PSA |
0,15588
|
| TPSA |
46,53
|
| cLogS |
-4,534
|
| MW |
342,477
|
| cLogP |
2,9406
|
| H-Acceptors |
3
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
-3,4983
|
| DrugScore |
0,175799289580881
|
| Mutagenic |
none
|
| Tumorigenic |
low
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,4048
|
| 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 |
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 |
1,0352
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8999
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,0842
|
| Carcinogenicity (Three-class) |
Non-required
|
