| PUBCHEM ID |
91800208
|
| UNII |
698D448GWS
|
| Preferred Term |
3.ALPHA.-HYDROXY-5.ALPHA.-4,5-DIHYRODESOGESTREL
|
| CAS |
70805-86-6
|
| INCHIKEY |
SISPTZINJVIHJE-ILEJNFISSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@](C1)([C@@H](CC2)[C@H](CC[C@@H](C3)[C@@H]4CC[C@H]3O)[C@@H]4C1=C)[C@@]2(C#C)O
|
| Total Surface Area |
250,68
|
| Relative PSA |
0,10452
|
| TPSA |
40,46
|
| cLogS |
-4,863
|
| MW |
328,494
|
| cLogP |
3,7419
|
| H-Acceptors |
2
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
-2,105
|
| DrugScore |
0,356746540368709
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,3608
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
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 |
-0,0521
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8001
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,891
|
| Carcinogenicity (Three-class) |
Non-required
|
