| PUBCHEM ID |
121225721
|
| UNII |
XO8HUR7VB8
|
| Preferred Term |
DI(2-ETHYLHEXYL) TRANS-CYCLOHEXANE-1,2-DICARBOXYLATE
|
| CAS |
1140919-37-4
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCC[C@@H](CC)COC([C@@H](CCCC1)[C@H]1C(OC[C@@H](CC)CCCC)=O)=O
|
| Total Surface Area |
347,18
|
| Relative PSA |
0,13273
|
| TPSA |
52,6
|
| cLogS |
-5,296
|
| MW |
396,609
|
| cLogP |
6,687
|
| H-Acceptors |
4
|
| H-Donors |
0
|
| Ro5 violations |
1
|
| Druglikeness |
-9,0147
|
| DrugScore |
5,27224652208868E-02
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,9806
|
| 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 |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,4036
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,6661
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
0,8519
|
| Carcinogenicity (Three-class) |
Non-required
|
