| PUBCHEM ID |
56842404
|
| UNII |
52G3LZI7FE
|
| Preferred Term |
2,2'-((2-HYDROXY-5-METHYL-M-PHENYLENE)BIS(HEXAHYDRO-4,7-METHANOINDANYLENE))BIS(6-TERT-BUTYL-P-CRESOL)
|
| CAS |
31851-03-3
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(C)c1cc(C)cc([C@@](CC2)([C@H]3[C@H]2[C@H]2C[C@@H]3CC2)c2cc(C)cc([C@@](CC3)([C@@H]4[C@@H]3[C@@H]3C[C@H]4CC3)c(cc(C)cc3C(C)(C)C)c3O)c2O)c1O
|
| Total Surface Area |
520,41
|
| Relative PSA |
0,075517
|
| TPSA |
60,69
|
| cLogS |
-10,042
|
| MW |
701,044
|
| cLogP |
12,048
|
| H-Acceptors |
3
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-5,068
|
| DrugScore |
0,015795859223438
|
| Mutagenic |
high
|
| Tumorigenic |
low
|
| Reproductive Effective |
low
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,4035
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-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 |
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 |
-0,1061
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,8629
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4435
|
| Carcinogenicity (Three-class) |
Non-required
|
