| PUBCHEM ID |
72941678
|
| UNII |
EFV8379BUK
|
| Preferred Term |
4,4'-(1,3,6,8-TETRAHYDRO-1,3,6,8-TETRAOXOBENZO(LMN)(3,8)PHENANTHROLINE-2,7-DIYL)BISBENZOIC ACID, DIETHYL ESTER
|
| CAS |
132459-54-2
|
| INCHIKEY |
VJGZSQFTKVTZJM-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCOC(c(cc1)ccc1N(C(c(cc1)c(c2ccc3C(N4c(cc5)ccc5C(OCC)=O)=O)c3c1C4=O)=O)C2=O)=O
|
| Total Surface Area |
399,52
|
| Relative PSA |
0,26367
|
| TPSA |
127,36
|
| cLogS |
-7,812
|
| MW |
562,533
|
| cLogP |
5,151
|
| H-Acceptors |
10
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
-2,6415
|
| DrugScore |
3,91778961577094E-02
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,9916
|
| P-glycoprotein Substrate |
Non-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 |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
0,8457
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,643
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2037
|
| Carcinogenicity (Three-class) |
Non-required
|
