| PUBCHEM ID |
57345775
|
| UNII |
O71E8P3Y4C
|
| Preferred Term |
MONTELUKAST, CIS-
|
| CAS |
774538-96-4
|
| INCHIKEY |
UCHDWCPVSPXUMX-LNMNGANESA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(c1c(CC[C@@H](c2cccc(/C=C\c3ccc(ccc(Cl)c4)c4n3)c2)SCC2(CC(O)=O)CC2)cccc1)O
|
| Total Surface Area |
442,9
|
| Relative PSA |
0,15286
|
| TPSA |
95,72
|
| cLogS |
-8,531
|
| MW |
586,194
|
| cLogP |
8,6652
|
| H-Acceptors |
4
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
0,16903
|
| DrugScore |
0,128244810761183
|
| 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 |
1,2464
|
| P-glycoprotein Substrate |
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 |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low 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 |
High FHMT
|
| Fish Toxicity II |
0,8072
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9929
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6488
|
| Carcinogenicity (Three-class) |
Non-required
|
