| PUBCHEM ID |
76971159
|
| UNII |
Y5K0W7P26N
|
| Preferred Term |
17.BETA.-HYDROXY-4-METHYLESTRA-1,3,5(10)-TRIEN-3-YL BENZOATE
|
| CAS |
|
| INCHIKEY |
UFKJEYURURTJEH-ZZNZVTGDSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1c(cc1)c3c(C)c1OC(c1ccccc1)=O)[C@H]2O
|
| Total Surface Area |
294,11
|
| Relative PSA |
0,12288
|
| TPSA |
46,53
|
| cLogS |
-6,13
|
| MW |
390,521
|
| cLogP |
5,9967
|
| H-Acceptors |
3
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
0,31499
|
| DrugScore |
0,2228676837231
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,1742
|
| 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 |
0,1946
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,748
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,0155
|
| Carcinogenicity (Three-class) |
Non-required
|
