| PUBCHEM ID |
119057991
|
| UNII |
88S7YHN8F4
|
| Preferred Term |
8,16,26,34-TETRAHYDROXY-6,10,14,18,24,28,32,36-HENTETRACONTANEOCTONE
|
| CAS |
88162-08-7
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCC(C[C@H](CC(CCCC(C[C@H](CC(CCCCCC(C[C@@H](CC(CCCC(C[C@@H](CC(CCCCC)=O)O)=O)=O)O)=O)=O)O)=O)=O)O)=O
|
| Total Surface Area |
626,94
|
| Relative PSA |
0,24998
|
| TPSA |
217,48
|
| cLogS |
-7,134
|
| MW |
752,979
|
| cLogP |
6,1876
|
| H-Acceptors |
12
|
| H-Donors |
4
|
| Ro5 violations |
3
|
| Druglikeness |
-15,843
|
| DrugScore |
5,35046339828762E-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 |
0,6957
|
| 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 |
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 |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4778
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4285
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1706
|
| Carcinogenicity (Three-class) |
Non-required
|
