Compound information
- Natural Products
- ZC989391
- Molecular Formula
- C18H22N4O2
- Molecular Weight
- 326.174275944 g/mol
- Structure
-
- IUPAC Name
- N-(3-methoxyphenyl)-4-(4-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H22N4O2/c1-24-17-4-2-3-16(13-17)20-18(23)22-11-9-21(10-12-22)14-15-5-7-19-8-6-15/h2-8,13H,9-12,14H2,1H3,(H,20,23)
- InChI Key
- MOTUHBDOUYJWLX-UHFFFAOYSA-N
- SMILES
- COc1cccc(NC(=O)N2CCN(Cc3ccncc3)CC2)c1
- Source
- ZINC000020544012
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 | 1.709 |
| LogS | -2.632 | LogD | 2.391 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.797 | Pgp substrate | 0.838 |
| HIA | 0.966 | F20 % | 0.991 |
| F30 % | 0.953 | Caco-2 | -4.825 |
| MDCK | -4.852 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.676 | PPB | 73.937 |
| VD | 1.126 | Fu | 0.438 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.213 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.643 | CYP2B6 substrate | 0.717 |
| CYP2C19 inhibitor | 0.964 | CYP2C19 substrate | 0.927 |
| CYP2C8 substrate | 0.829 | CYP2C9 inhibitor | 0.87 |
| CYP2C9 substrate | 0.168 | CYP2D6 inhibitor | 0.982 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.814 |
| CYP3A4 inhibitor | 0.947 | CYP3A4 substrate | 0.947 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.81 | CL | 11.045 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.741 | Hepatotoxicity | 0.654 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.756 |
| FDAMDD | 0.672 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.078 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.987 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.54 | IGC50 | 2.851 |
| LC50FM | 0.944 | LC50DM | -2.964 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.31 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.762 | NR-Aromatase | 0.026 |
| NR-ER | 0.354 | NR-ER-LBD | 0.314 |
| NR-PPAR-gamma | 0.132 | SR-ARE | 0.791 |
| SR-ATAD5 | 0.395 | SR-HSE | 0.133 |
| SR-MMP | 0.013 | SR-p53 | 0.059 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.