| PUBCHEM ID |
72941594
|
| UNII |
W3F3R97750
|
| Preferred Term |
9-(((2E)-4-((2R,3RS,4AS,7S,8S,8AR)-3,8-DIHYDROXY-2-((1S,2S)-2-HYDROXY-1-METHYLPROPYL)HEXAHYDRO-2H,5H-PYRANO(4,3-B)PYRAN-7-YL)-3-METHYLBUT-2-ENOYL)OXY)NONANOIC ACID
|
| CAS |
71087-96-2
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@@H](C)O)[C@@H]([C@@H](C[C@@H]1CO[C@@H]2C/C(/C)=C/C(OCCCCCCCCC(O)=O)=O)O)O[C@@H]1[C@@H]2O
|
| Total Surface Area |
390,25
|
| Relative PSA |
0,27798
|
| TPSA |
142,75
|
| cLogS |
-3,769
|
| MW |
500,626
|
| cLogP |
2,9391
|
| H-Acceptors |
9
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
-20,02
|
| DrugScore |
0,313444997902256
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,307
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,1006
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8806
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6892
|
| Carcinogenicity (Three-class) |
Non-required
|
