| PUBCHEM ID |
118796520
|
| UNII |
86YI5K0E85
|
| Preferred Term |
5-((4-((4-((3-CHLORO-4-FLUOROPHENYL)AMINO)-7-METHOXYQUINAZOLIN-6-YL)AMINO)-4-OXOBUT-2-EN-1-YL)AMINO)PENTANOIC ACID
|
| CAS |
|
| INCHIKEY |
IWOSIKJINZPNOU-SNAWJCMRSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COc(cc(c1c2)ncnc1Nc(cc1)cc(Cl)c1F)c2NC(/C=C/CNCCCCC(O)=O)=O
|
| Total Surface Area |
380,7
|
| Relative PSA |
0,27712
|
| TPSA |
125,47
|
| cLogS |
-6,008
|
| MW |
501,945
|
| cLogP |
2,4213
|
| H-Acceptors |
9
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
-5,3013
|
| DrugScore |
0,229494015423862
|
| 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 |
0,2971
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
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 |
1,2466
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5592
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4946
|
| Carcinogenicity (Three-class) |
Non-required
|
