| PUBCHEM ID |
76968860
|
| UNII |
2D0AGQ27PT
|
| Preferred Term |
DIHYDROAZADIRACHTIN
|
| CAS |
108189-58-8
|
| INCHIKEY |
YYUQYZBOLGNTQG-PLXAPUFNSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@]1([C@@H](C[C@@H]2O[C@H]3OCC4)[C@@]34O)O[C@@]12[C@@](C)([C@@H]1[C@](C(OC)=O)(O)OC[C@@]1([C@@H]([C@H]1OC2)[C@]2([C@@H](C2)OC(C)=O)C(OC)=O)[C@H]2OC(/C(/C)=C/C)=O)[C@@H]1O
|
| Total Surface Area |
471,66
|
| Relative PSA |
0,40095
|
| TPSA |
215,34
|
| cLogS |
-3,045
|
| MW |
722,734
|
| cLogP |
-0,7562
|
| H-Acceptors |
16
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-0,99811
|
| DrugScore |
0,189828229409897
|
| 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 |
0,6384
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,8186
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7559
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
4,2598
|
| Carcinogenicity (Three-class) |
Non-required
|
