Compound information
- Natural Products
- ZC1391561
- Molecular Formula
- C19H24N4O2
- Molecular Weight
- 340.189926008 g/mol
- Structure
-
- IUPAC Name
- N-ethyl-4-[[3-(2-pyridyloxy)phenyl]methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C19H24N4O2/c1-2-20-19(24)23-12-10-22(11-13-23)15-16-6-5-7-17(14-16)25-18-8-3-4-9-21-18/h3-9,14H,2,10-13,15H2,1H3,(H,20,24)
- InChI Key
- QWZLFDVSSNAASC-UHFFFAOYSA-N
- SMILES
- CCNC(=O)N1CCN(Cc2cccc(Oc3ccccn3)c2)CC1
- Source
- ZINC000891529447
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 57.7 Å2 | LogP | 1.932 |
| LogS | -2.594 | LogD | 2.348 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.09 | Pgp substrate | 0.964 |
| HIA | 0.962 | F20 % | 0.935 |
| F30 % | 0.087 | Caco-2 | -4.574 |
| MDCK | -5.549 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.962 | PPB | 79.068 |
| VD | 1.398 | Fu | 0.47 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.769 |
| CYP2A6 substrate | 0.719 | CYP2B6 substrate | 0.737 |
| CYP2C19 inhibitor | 0.917 | CYP2C19 substrate | 0.898 |
| CYP2C8 substrate | 0.772 | CYP2C9 inhibitor | 0.648 |
| CYP2C9 substrate | 0.069 | CYP2D6 inhibitor | 0.574 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.751 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.68 | CL | 7.037 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.148 | Hepatotoxicity | 0.225 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.816 |
| FDAMDD | 0.611 | Skin Sensitization | 0.872 |
| Carcinogenicity | 0.055 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.885 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.383 | IGC50 | 3.24 |
| LC50FM | 2.889 | LC50DM | -4.334 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.371 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.103 | NR-Aromatase | 0.02 |
| NR-ER | 0.318 | NR-ER-LBD | 0.306 |
| NR-PPAR-gamma | 0.131 | SR-ARE | 0.714 |
| SR-ATAD5 | 0.326 | SR-HSE | 0.137 |
| SR-MMP | 0.011 | SR-p53 | 0.037 |
Similar covalent drugs
No similar covalent drugs found for this compound.