| PUBCHEM ID |
72941684
|
| UNII |
69S2KI89C4
|
| Preferred Term |
5,5'-((2-(3,4-DIMETHOXYPHENYL)ETHYL)IMINO)BIS(2-(3,4-DIMETHOXYPHENYL)-2-(1-METHYLETHYL)PENTANENITRILE)
|
| CAS |
141991-89-1
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@](CCCN(CCC[C@](C(C)C)(c(cc1)cc(OC)c1OC)C#N)CCc(cc1)cc(OC)c1OC)(c(cc1)cc(OC)c1OC)C#N
|
| Total Surface Area |
585
|
| Relative PSA |
0,15499
|
| TPSA |
106,2
|
| cLogS |
-7,77
|
| MW |
699,93
|
| cLogP |
8,288
|
| H-Acceptors |
9
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
-4,2933
|
| DrugScore |
7,52753389507221E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,1151
|
| 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 |
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 |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,8321
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8772
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
II
|
| Rat Acute Toxicity |
3,4183
|
| Carcinogenicity (Three-class) |
Non-required
|
