| PUBCHEM ID |
72941736
|
| UNII |
DC83EVB44S
|
| Preferred Term |
2-BUTYL-2-ETHYL-1,3-PROPANEDIOL 2,4-DI-TERT-BUTYLPHENYL PHOSPHITE
|
| CAS |
180071-71-0
|
| INCHIKEY |
CYARTASERQIQTD-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCC[C@]1(CO)CO[P@@](Oc2c(C(C)(C)C)cc(C(C)(C)C)cc2)OC1
|
| Total Surface Area |
302,47
|
| Relative PSA |
0,14249
|
| TPSA |
61,51
|
| cLogS |
-6,014
|
| MW |
396,506
|
| cLogP |
5,9713
|
| H-Acceptors |
4
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
-25,35
|
| DrugScore |
0,114646584600992
|
| Mutagenic |
none
|
| Tumorigenic |
low
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,7936
|
| 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 |
Non-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 |
0,9045
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,0343
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6894
|
| Carcinogenicity (Three-class) |
Non-required
|
