| PUBCHEM ID |
92135819
|
| UNII |
43KI824L19
|
| Preferred Term |
N-DESMETHYL AFATINIB
|
| CAS |
|
| INCHIKEY |
XMAATFWFFWESFY-FAAWYNLUSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CNC/C=C/C(Nc(cc1c(Nc(cc2)cc(Cl)c2F)ncnc1c1)c1O[C@@H]1COCC1)=O
|
| Total Surface Area |
351,84
|
| Relative PSA |
0,25398
|
| TPSA |
97,4
|
| cLogS |
-5,838
|
| MW |
471,919
|
| cLogP |
3,3689
|
| H-Acceptors |
8
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
-1,7299
|
| DrugScore |
0,272241918889267
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
1,1922
|
| 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 |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
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 |
Inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,023
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6173
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,587
|
| Carcinogenicity (Three-class) |
Non-required
|
