| PUBCHEM ID |
69567153
|
| UNII |
R6K8F234S5
|
| Preferred Term |
7-CHLORO-1-METHYL-5-PHENYL(1,2,4)TRIAZOLO(4,3-A)QUINOLIN-4-AMINE
|
| CAS |
448950-89-8
|
| INCHIKEY |
UZCOFCPJYLEACT-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cc1nnc2n1c(ccc(Cl)c1)c1c(-c1ccccc1)c2N
|
| Total Surface Area |
226,59
|
| Relative PSA |
0,1993
|
| TPSA |
56,21
|
| cLogS |
-7,059
|
| MW |
308,771
|
| cLogP |
3,35
|
| H-Acceptors |
4
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
2,6167
|
| DrugScore |
0,283014903833001
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,4457
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,0192
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8575
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,438
|
| Carcinogenicity (Three-class) |
Danger
|
