| PUBCHEM ID |
71586786
|
| UNII |
82TNW2G329
|
| Preferred Term |
3.BETA.-HYDROXY-20-OXO-17.ALPHA.-PREGN-5-ENE-16.BETA.-CARBOXAMIDE ACETATE
|
| CAS |
1922-36-7
|
| INCHIKEY |
PMNLKTAHODQOPP-NKPDLQHQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@](CC1)([C@H](C[C@H]2C(N)=O)[C@@H]3[C@@H]1[C@](C)(CC[C@H](C1)OC(C)=O)C1=CC3)[C@H]2C(C)=O
|
| Total Surface Area |
297,16
|
| Relative PSA |
0,21668
|
| TPSA |
86,46
|
| cLogS |
-4,612
|
| MW |
401,545
|
| cLogP |
2,9551
|
| H-Acceptors |
5
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
2,5586
|
| DrugScore |
0,384023495550608
|
| 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 |
0,8943
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
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 |
0,3597
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6556
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4514
|
| Carcinogenicity (Three-class) |
Non-required
|
