| PUBCHEM ID |
117587557
|
| UNII |
7P2825S98M
|
| Preferred Term |
3.BETA.-ENANTHOXY-19-NOR-ANDROST-4-ENE-17-ONE
|
| CAS |
|
| INCHIKEY |
PWBMDSRUTXYBPL-IDGVJUHBSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCO[C@@H](CC1)C=C(CC2)[C@H]1[C@@H](CC1)[C@@H]2[C@H](CC2)[C@@]1(C)C2=O
|
| Total Surface Area |
302,03
|
| Relative PSA |
0,076284
|
| TPSA |
26,3
|
| cLogS |
-5,662
|
| MW |
372,591
|
| cLogP |
6,2709
|
| H-Acceptors |
2
|
| H-Donors |
0
|
| Ro5 violations |
1
|
| Druglikeness |
-16,238
|
| DrugScore |
0,111630404610667
|
| 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 |
1,6294
|
| 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 |
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 |
-0,2053
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,3213
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
1,5075
|
| Carcinogenicity (Three-class) |
Non-required
|
