| PUBCHEM ID |
71571564
|
| UNII |
YW25HPP501
|
| Preferred Term |
LANOPEPDEN MESYLATE
|
| CAS |
1441390-17-5
|
| INCHIKEY |
UNGNACZMQRGYNV-URBRKQAFSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cc(nc1NNC([C@H](CC2CCCC2)CN(C=O)O)=O)nc(N(CC2)C[C@@H]3N2CCOC3)c1F
|
| Total Surface Area |
358,97
|
| Relative PSA |
0,29164
|
| TPSA |
123,16
|
| cLogS |
-2,776
|
| MW |
479,555
|
| cLogP |
1,184
|
| H-Acceptors |
11
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
0,43189
|
| DrugScore |
0,589860893790819
|
| 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 |
0,2049
|
| 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 |
1,4095
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5982
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5751
|
| Carcinogenicity (Three-class) |
Non-required
|
