| PUBCHEM ID |
57410862
|
| UNII |
3B100VJ4ZW
|
| Preferred Term |
INGENOL DISOXATE
|
| CAS |
1383547-60-1
|
| INCHIKEY |
GLIUZQUNUNICGS-XUBYYPQFSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCc1noc(CC)c1C(O[C@@H]([C@@]1([C@H](C(CO)=C[C@@H]2[C@H]3C(C)(C)[C@H]3C[C@@H]3C)O)O)C(C)=C[C@@]13C2=O)=O
|
| Total Surface Area |
356,51
|
| Relative PSA |
0,28179
|
| TPSA |
130,09
|
| cLogS |
-4,112
|
| MW |
499,602
|
| cLogP |
2,8791
|
| H-Acceptors |
8
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
1,7294
|
| DrugScore |
0,121206901618134
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,1933
|
| 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 |
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 |
0,9652
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6332
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7278
|
| Carcinogenicity (Three-class) |
Non-required
|
