Compound information
- Natural Products
- ZC1030578
- Molecular Formula
- C19H24N4O3
- Molecular Weight
- 356.184840628 g/mol
- Structure
-
- IUPAC Name
- 4-[2-(4-methoxyphenoxy)ethyl]-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H24N4O3/c1-25-17-4-6-18(7-5-17)26-14-13-22-9-11-23(12-10-22)19(24)21-16-3-2-8-20-15-16/h2-8,15H,9-14H2,1H3,(H,21,24)
- InChI Key
- CUAWBVXBDROKQF-UHFFFAOYSA-N
- SMILES
- COc1ccc(OCCN2CCN(C(=O)Nc3cccnc3)CC2)cc1
- Source
- ZINC000025059257
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.93 Å2 | LogP | 1.936 |
| LogS | -2.746 | LogD | 2.448 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.067 | Pgp substrate | 0.788 |
| HIA | 0.959 | F20 % | 0.966 |
| F30 % | 0.106 | Caco-2 | -4.957 |
| MDCK | -4.942 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.604 | PPB | 63.92 |
| VD | 1.434 | Fu | 0.478 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.258 | CYP1A2 substrate | 0.66 |
| CYP2A6 substrate | 0.598 | CYP2B6 substrate | 0.673 |
| CYP2C19 inhibitor | 0.129 | CYP2C19 substrate | 0.739 |
| CYP2C8 substrate | 0.721 | CYP2C9 inhibitor | 0.192 |
| CYP2C9 substrate | 0.785 | CYP2D6 inhibitor | 0.281 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.956 |
| CYP3A4 inhibitor | 0.74 | CYP3A4 substrate | 0.966 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.461 | CL | 11.031 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.724 | Hepatotoxicity | 0.196 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.75 |
| FDAMDD | 0.246 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.866 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.373 | IGC50 | 2.898 |
| LC50FM | -0.234 | LC50DM | -4.255 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.326 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.695 | NR-Aromatase | 0.02 |
| NR-ER | 0.438 | NR-ER-LBD | 0.368 |
| NR-PPAR-gamma | 0.141 | SR-ARE | 0.851 |
| SR-ATAD5 | 0.462 | SR-HSE | 0.139 |
| SR-MMP | 0.018 | SR-p53 | 0.097 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.