| PUBCHEM ID |
92135932
|
| UNII |
12T09LV21O
|
| Preferred Term |
NAQUOTINIB MESYLATE
|
| CAS |
1448237-05-5
|
| INCHIKEY |
ALDUQYYVQWGTMR-GJFSDDNBSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCc(nc(C(N)=O)c(Nc(cc1)ccc1N(CC1)CCC1N1CCN(C)CC1)n1)c1O[C@@H](CC1)CN1C(C=C)=O
|
| Total Surface Area |
435,9
|
| Relative PSA |
0,227
|
| TPSA |
120,16
|
| cLogS |
-3,512
|
| MW |
562,716
|
| cLogP |
2,54
|
| H-Acceptors |
11
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
3,0165
|
| DrugScore |
0,129553313864402
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
low
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,7705
|
| 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 |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-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 |
1,1699
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,561
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6332
|
| Carcinogenicity (Three-class) |
Non-required
|
