| PUBCHEM ID |
72941916
|
| UNII |
UX4Y0X6095
|
| Preferred Term |
4-(4-(2-(DIMETHYLAMINO)ETHOXY)DIPHENYLMETHYL) TAMOXIFEN
|
| CAS |
809285-09-4
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC/C(/c1ccccc1)=C(\c1ccc([C@H](c2ccccc2)c(cc2)ccc2OCCN(C)C)cc1)/c(cc1)ccc1OCCN(C)C
|
| Total Surface Area |
518,42
|
| Relative PSA |
0,052274
|
| TPSA |
24,94
|
| cLogS |
-6,082
|
| MW |
624,866
|
| cLogP |
7,047
|
| H-Acceptors |
4
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
4,791
|
| DrugScore |
0,12335318203851
|
| 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 |
1,5509
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
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 |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,7664
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5915
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,103
|
| Carcinogenicity (Three-class) |
Danger
|
