| PUBCHEM ID |
56954675
|
| UNII |
8J0Y5N290S
|
| Preferred Term |
AGERAFENIB HYDROCHLORIDE
|
| CAS |
1227678-26-3
|
| INCHIKEY |
XCZIYUDQUDWQHI-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(C(F)(F)F)c1cc(NC(Nc2cc(Oc(c3c4)ncnc3cc(OC)c4OC)ccc2)=O)no1
|
| Total Surface Area |
372,93
|
| Relative PSA |
0,30295
|
| TPSA |
120,63
|
| cLogS |
-8,545
|
| MW |
517,463
|
| cLogP |
5,0436
|
| H-Acceptors |
10
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-5,8291
|
| DrugScore |
0,111145758677297
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
1,1233
|
| P-glycoprotein Substrate |
Non-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 |
High 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 |
0,9861
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7567
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5672
|
| Carcinogenicity (Three-class) |
Non-required
|
