| PUBCHEM ID |
72710866
|
| UNII |
85KUE857XM
|
| Preferred Term |
SHR-1258 DIMALEATE
|
| CAS |
1397922-61-0
|
| INCHIKEY |
KLHFGQSCVQPTIN-XUZAKNADSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCOc(cc(c1c2)ncc(C#N)c1Nc(cc1)cc(Cl)c1OCc1ncccc1)c2NC(/C=C/[C@H]1N(C)CCC1)=O
|
| Total Surface Area |
451,82
|
| Relative PSA |
0,21028
|
| TPSA |
112,4
|
| cLogS |
-6,838
|
| MW |
583,09
|
| cLogP |
5,0483
|
| H-Acceptors |
9
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-2,2189
|
| DrugScore |
8,84606385008208E-02
|
| 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 |
0,8637
|
| 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 |
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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,8982
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6964
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6749
|
| Carcinogenicity (Three-class) |
Non-required
|
