| PUBCHEM ID |
86278295
|
| UNII |
2214Y721Q7
|
| Preferred Term |
STEARDIMONIUM HYDROXYPROPYL PANTHENYL PEG-7 DIMETHICONE PHOSPHATE CHLORIDE
|
| CAS |
220714-77-2
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCCCCCCCCCCCCN(C)(C)C[C@H](CO[P@](OCCCNC([C@@H](C(C)(C)CO)O)=O)(OCCOCCC[Si@@](C)(O[Si](C)(C)C)O[Si](C)(C)O[Si](C)(C)C)=O)O
|
| Total Surface Area |
818,91
|
| Relative PSA |
0,18851
|
| TPSA |
184,52
|
| cLogS |
-12,188
|
| MW |
1020,65
|
| cLogP |
11,799
|
| H-Acceptors |
14
|
| H-Donors |
4
|
| Ro5 violations |
3
|
| Druglikeness |
-174,59
|
| DrugScore |
2,25855921789942E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,0762
|
| P-glycoprotein Substrate |
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 |
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 |
1,6371
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,1742
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6652
|
| Carcinogenicity (Three-class) |
Non-required
|
