| PUBCHEM ID |
71657455
|
| UNII |
Q2PCN8MAM6
|
| Preferred Term |
IVOSIDENIB
|
| CAS |
1448347-49-6
|
| INCHIKEY |
WIJZXSAJMHAVGX-DHLKQENFSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
N#Cc1cc(N([C@@H](CC2)C(N([C@H](C(NC(C3)CC3(F)F)=O)c(cccc3)c3Cl)c3cncc(F)c3)=O)C2=O)ncc1
|
| Total Surface Area |
407,74
|
| Relative PSA |
0,22853
|
| TPSA |
119,29
|
| cLogS |
-6,749
|
| MW |
582,969
|
| cLogP |
2,8297
|
| H-Acceptors |
9
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
-9,0748
|
| DrugScore |
0,172928484048542
|
| 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 |
0,5224
|
| P-glycoprotein Substrate |
Non-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 |
Non-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 |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
1,3412
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,674
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6616
|
| Carcinogenicity (Three-class) |
Non-required
|
