| PUBCHEM ID |
57567715
|
| UNII |
90XA04M6V7
|
| Preferred Term |
2,4,8,10-TETRA-TERT-BUTYLDIBENZO(D,F)(1,3,2)DIOXAPHOSPHEPIN 6-OXIDE DIMER
|
| CAS |
90420-50-1
|
| INCHIKEY |
KQAHXNSGKYAYEE-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(C)c(cc1C(C)(C)C)cc(-c(cc(C(C)(C)C)cc2C(C)(C)C)c2OP2Oc(c(C(C)(C)C)cc(C(C)(C)C)c3)c3-c(cc(C(C)(C)C)cc3C(C)(C)C)c3O2)c1O
|
| Total Surface Area |
659,66
|
| Relative PSA |
0,065337
|
| TPSA |
61,51
|
| cLogS |
-17,934
|
| MW |
849,229
|
| cLogP |
18,614
|
| H-Acceptors |
4
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
-17,781
|
| DrugScore |
3,80592381934652E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,8467
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
-0,0723
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,272
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2249
|
| Carcinogenicity (Three-class) |
Non-required
|
