| PUBCHEM ID |
67479909
|
| UNII |
8NZT0PR8AL
|
| Preferred Term |
ELACESTRANT DIHYDROCHLORIDE
|
| CAS |
1349723-93-8
|
| INCHIKEY |
XGFHYCAZOCBCRQ-FBHGDYMESA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCNCCc1ccc(CN(CC)c2c([C@@H](CC3)Cc(cc4)c3cc4O)ccc(OC)c2)cc1
|
| Total Surface Area |
376,75
|
| Relative PSA |
0,10115
|
| TPSA |
44,73
|
| cLogS |
-5,61
|
| MW |
458,644
|
| cLogP |
6,0587
|
| H-Acceptors |
4
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
2,8073
|
| DrugScore |
0,200901108165597
|
| 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 |
0,9416
|
| 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 |
Substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
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 |
Strong inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,0454
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5439
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7573
|
| Carcinogenicity (Three-class) |
Non-required
|
