| PUBCHEM ID |
57690026
|
| UNII |
Y8P6XRV14P
|
| Preferred Term |
INDIMILAST
|
| CAS |
1038825-85-2
|
| INCHIKEY |
MKQDRXQEQLCSON-JFAUGGILSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]1N[C@@H](C)CN(Cc(cc2)ccc2-c2cccc(N(c(ncc(F)c3)c3C(N3[C@H](CC4)CC[C@H]4NC(c4csc(C)n4)=O)=O)C3=O)c2)C1
|
| Total Surface Area |
502,02
|
| Relative PSA |
0,22905
|
| TPSA |
139,01
|
| cLogS |
-8,485
|
| MW |
681,835
|
| cLogP |
5,5338
|
| H-Acceptors |
10
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
6,2751
|
| DrugScore |
0,193985700709914
|
| 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 |
0,8414
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4315
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6068
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5945
|
| Carcinogenicity (Three-class) |
Non-required
|
