| PUBCHEM ID |
67323320
|
| UNII |
Y37S7HA3BC
|
| Preferred Term |
NILOTINIB HYDROCHLORIDE DIHYDRATE
|
| CAS |
923289-71-8
|
| INCHIKEY |
SDOLNFCUZATHSO-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cc(nc1)cn1-c1cc(NC(c2cc(Nc3nc(-c4cnccc4)ccn3)c(C)cc2)=O)cc(C(F)(F)F)c1
|
| Total Surface Area |
391,19
|
| Relative PSA |
0,22166
|
| TPSA |
97,62
|
| cLogS |
-8,55
|
| MW |
529,525
|
| cLogP |
5,1058
|
| H-Acceptors |
8
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-4,6352
|
| DrugScore |
0,134991318145531
|
| 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 |
1,1013
|
| P-glycoprotein Substrate |
Non-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 |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-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 |
1,5166
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8373
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6343
|
| Carcinogenicity (Three-class) |
Danger
|
