| PUBCHEM ID |
66803995
|
| UNII |
1P8M9I02ER
|
| Preferred Term |
BIS(2,4-BIS(1,1-DIMETHYLPROPYL)PHENYL) 4-(1,1-DIMETHYLPROPYL)PHENYL ESTER PHOSPHOROUS ACID
|
| CAS |
1000027-06-4
|
| INCHIKEY |
AMBPQHRCAUEZKP-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCC(C)(C)c(cc1)ccc1OP(Oc1c(C(C)(C)CC)cc(C(C)(C)CC)cc1)Oc1c(C(C)(C)CC)cc(C(C)(C)CC)cc1
|
| Total Surface Area |
534,28
|
| Relative PSA |
0,05615
|
| TPSA |
41,28
|
| cLogS |
-13,014
|
| MW |
660,96
|
| cLogP |
15,634
|
| H-Acceptors |
3
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
-15,648
|
| DrugScore |
4,22618352986059E-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 |
1,0741
|
| P-glycoprotein Substrate |
Non-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 |
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 |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
-0,1901
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,396
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1086
|
| Carcinogenicity (Three-class) |
Non-required
|
