| PUBCHEM ID |
117779453
|
| UNII |
9T56TV18X7
|
| Preferred Term |
KPT-9274
|
| CAS |
1643913-93-2
|
| INCHIKEY |
MRFOPLWJZULAQD-SWGQDTFXSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Nc1ncc(/C=C/C(NCc2cc3cc(-c(cc4)ccc4C(N(CC4)CCC4(F)F)=O)cc(-c(cc4)ccc4F)c3o2)=O)cc1
|
| Total Surface Area |
452,63
|
| Relative PSA |
0,17993
|
| TPSA |
101,46
|
| cLogS |
-9,836
|
| MW |
610,634
|
| cLogP |
6,4212
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-4,3628
|
| DrugScore |
5,52931202509821E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,2806
|
| 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 |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-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 |
Low FHMT
|
| Fish Toxicity II |
1,2743
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4691
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7276
|
| Carcinogenicity (Three-class) |
Non-required
|
