| PUBCHEM ID |
121489796
|
| UNII |
1581OQB318
|
| Preferred Term |
A-51493A
|
| CAS |
121245-06-5
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H]([C@@H]([C@@H](C1)N(C)C)O)O[C@@H]1O[C@@](CO)([C@@H]1OC1)C(Oc(c1c(C)cc2C(c3cccc(O)c33)=O)c2C3=O)=CC1=O
|
| Total Surface Area |
397,21
|
| Relative PSA |
0,32633
|
| TPSA |
155,36
|
| cLogS |
-5,63
|
| MW |
565,573
|
| cLogP |
1,7081
|
| H-Acceptors |
11
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
2,8837
|
| DrugScore |
9,13326401760992E-02
|
| 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 |
0,6158
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,1505
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5085
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,0841
|
| Carcinogenicity (Three-class) |
Non-required
|
