| PUBCHEM ID |
119058027
|
| UNII |
SOA52D3NLL
|
| Preferred Term |
2-AMINO-3-(3-((4-(3-CHLORO-4-FLUORO-ANILINO)-7-METHOXY-QUINAZOLIN-6-YL)AMINO)-3-OXO-1-(1-PIPERIDYLMETHYL)PROPYL)SULFANYL-PROPANOIC ACID, (2R)-
|
| CAS |
1262034-38-7
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COc(cc(c1c2)ncnc1Nc(cc1)cc(Cl)c1F)c2NC(C[C@@H](CN1CCCCC1)SC[C@@H](C(O)=O)N)=O
|
| Total Surface Area |
431,83
|
| Relative PSA |
0,30185
|
| TPSA |
168
|
| cLogS |
-6,2
|
| MW |
591,106
|
| cLogP |
0,6743
|
| H-Acceptors |
10
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
-3,1124
|
| DrugScore |
0,199465433873289
|
| 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 |
-0,0839
|
| 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 |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3728
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4719
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4664
|
| Carcinogenicity (Three-class) |
Non-required
|
