Compound information
- Natural Products
- ZC975619
- Molecular Formula
- C18H22N4O2
- Molecular Weight
- 326.174275944 g/mol
- Structure
-
- IUPAC Name
- N-(4-methoxyphenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H22N4O2/c1-24-17-6-4-16(5-7-17)20-18(23)22-11-9-21(10-12-22)14-15-3-2-8-19-13-15/h2-8,13H,9-12,14H2,1H3,(H,20,23)
- InChI Key
- MKSZMMLAGOFHHM-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(Cc3cccnc3)CC2)cc1
- Source
- ZINC000023235124
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 57.7 Å2 | LogP | 1.469 |
| LogS | -2.336 | LogD | 2.166 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.157 | Pgp substrate | 0.92 |
| HIA | 0.905 | F20 % | 0.978 |
| F30 % | 0.793 | Caco-2 | -4.799 |
| MDCK | -4.991 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.524 | PPB | 64.144 |
| VD | 1.257 | Fu | 0.421 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.074 | CYP1A2 substrate | 0.742 |
| CYP2A6 substrate | 0.766 | CYP2B6 substrate | 0.683 |
| CYP2C19 inhibitor | 0.603 | CYP2C19 substrate | 0.796 |
| CYP2C8 substrate | 0.843 | CYP2C9 inhibitor | 0.684 |
| CYP2C9 substrate | 0.913 | CYP2D6 inhibitor | 0.801 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.873 |
| CYP3A4 inhibitor | 0.308 | CYP3A4 substrate | 0.973 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.741 | CL | 12.566 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.732 | Hepatotoxicity | 0.496 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.795 |
| FDAMDD | 0.397 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.116 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.941 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.581 | IGC50 | 2.958 |
| LC50FM | -0.408 | LC50DM | -4.97 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.323 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.765 | NR-Aromatase | 0.025 |
| NR-ER | 0.393 | NR-ER-LBD | 0.341 |
| NR-PPAR-gamma | 0.146 | SR-ARE | 0.812 |
| SR-ATAD5 | 0.454 | SR-HSE | 0.119 |
| SR-MMP | 0.014 | SR-p53 | 0.09 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.