| PUBCHEM ID |
71604306
|
| UNII |
33F79TLF60
|
| Preferred Term |
MERESTINIB DIHYDROCHLORIDE
|
| CAS |
1206801-37-7
|
| INCHIKEY |
NNYNNMGUBHQQLZ-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(N1c(cc2)ccc2F)=CC=C(C(Nc(cc2)cc(F)c2Oc(cc(cnn2C)c2c2)c2-c2c[nH]nc2)=O)C1=O
|
| Total Surface Area |
403,83
|
| Relative PSA |
0,2325
|
| TPSA |
105,14
|
| cLogS |
-7,792
|
| MW |
552,54
|
| cLogP |
3,4081
|
| H-Acceptors |
9
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
5,7333
|
| DrugScore |
0,195390881069319
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
1,1849
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-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 |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,0269
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7353
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3165
|
| Carcinogenicity (Three-class) |
Non-required
|
