| PUBCHEM ID |
119057581
|
| UNII |
2K4W5BF0EV
|
| Preferred Term |
BIS(MONOBUTYLTIN BIS(ISOOCTYL MERCAPTOPROPIONATE)) OXIDE
|
| CAS |
26401-32-1
|
| INCHIKEY |
NPOHWTKXJNSAJK-UHFFFAOYSA-J
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCC[Sn]([O-][Sn](CCCC)(SCCC(OCCCCCC(C)C)=O)SCCC(OCCCCCC(C)C)=O)(SCCC(OCCCCCC(C)C)=O)SCCC(OCCCCCC(C)C)=O
|
| Total Surface Area |
876,18
|
| Relative PSA |
0,20133
|
| TPSA |
229,46
|
| cLogS |
-17,392
|
| MW |
1237,06
|
| cLogP |
17,624
|
| H-Acceptors |
9
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
-17,601
|
| DrugScore |
2,40036380975013E-02
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,5703
|
| P-glycoprotein Substrate |
Non-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 |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-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 |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,7831
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8915
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7338
|
| Carcinogenicity (Three-class) |
Non-required
|
