| PUBCHEM ID |
57336745
|
| UNII |
4YG62LG876
|
| Preferred Term |
BGT-226 MALEATE
|
| CAS |
1245537-68-1
|
| INCHIKEY |
YUXMAKUNSXIEKN-BTJKTKAUSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN(c(cnc(c1c2)ccc2-c(cc2)cnc2OC)c1N1c(cc2)cc(C(F)(F)F)c2N2CCNCC2)C1=O
|
| Total Surface Area |
377,03
|
| Relative PSA |
0,17794
|
| TPSA |
73,83
|
| cLogS |
-7,815
|
| MW |
534,541
|
| cLogP |
4,7139
|
| H-Acceptors |
8
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
-4,7848
|
| DrugScore |
8,77275764076947E-02
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
1,0181
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
1,3035
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5179
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5882
|
| Carcinogenicity (Three-class) |
Non-required
|
