| PUBCHEM ID |
119025831
|
| UNII |
QN4H94145L
|
| Preferred Term |
1-(P-(2-(DIMETHYLAMINO)ETHOXY)PHENYL)-1,2-DIPHENYL-2-NITROETHYLENE CITRATE, (Z)-
|
| CAS |
20079-09-8
|
| INCHIKEY |
BXPYIGYEBLKLDU-DCXSSQDFSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN(C)CCOc(cc1)ccc1/C(/c1ccccc1)=C(/c1ccccc1)\[N@H+]([O-])O
|
| Total Surface Area |
325,02
|
| Relative PSA |
0,17624
|
| TPSA |
54,21
|
| cLogS |
-3,451
|
| MW |
390,481
|
| cLogP |
1,2203
|
| H-Acceptors |
5
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
2,0966
|
| DrugScore |
0,45751932076649
|
| 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 |
1,2127
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,6523
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7668
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5644
|
| Carcinogenicity (Three-class) |
Non-required
|
