| PUBCHEM ID |
71315313
|
| UNII |
67MH38V5WN
|
| Preferred Term |
3-HYDROXYESTRA-1,3,5(10),9(11)-TETRAEN-17.BETA.-YL PENTANOATE
|
| CAS |
95959-20-9
|
| INCHIKEY |
JBBVWVSEQQRIJR-FBPBVXOASA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCC(O[C@@H](CC1)[C@]2(C)[C@@H]1[C@H](CCc1c3ccc(O)c1)C3=CC2)=O
|
| Total Surface Area |
274,08
|
| Relative PSA |
0,13186
|
| TPSA |
46,53
|
| cLogS |
-4,736
|
| MW |
354,488
|
| cLogP |
4,9598
|
| H-Acceptors |
3
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
-6,8672
|
| DrugScore |
9,85886445169119E-02
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,1414
|
| 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 |
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 |
-0,7213
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
2,1592
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
1,9316
|
| Carcinogenicity (Three-class) |
Non-required
|
