Compound information
- Natural Products
- ZC1914038
- Molecular Formula
- C19H23N3O2
- Molecular Weight
- 325.179026976 g/mol
- Structure
-
- IUPAC Name
- 4-[(4-methoxyphenyl)methyl]-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23N3O2/c1-24-18-9-7-16(8-10-18)15-21-11-13-22(14-12-21)19(23)20-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,20,23)
- InChI Key
- NBSXUTBBDLALSF-UHFFFAOYSA-N
- SMILES
- COc1ccc(CN2CCN(C(=O)Nc3ccccc3)CC2)cc1
- Source
- ZINC000015497023
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 2.822 |
| LogS | -3.237 | LogD | 3.246 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.534 | Pgp substrate | 0.772 |
| HIA | 0.963 | F20 % | 0.99 |
| F30 % | 0.733 | Caco-2 | -4.761 |
| MDCK | -4.864 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.439 | PPB | 85.732 |
| VD | 1.336 | Fu | 0.87 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.046 | CYP1A2 substrate | 0.742 |
| CYP2A6 substrate | 0.758 | CYP2B6 substrate | 0.656 |
| CYP2C19 inhibitor | 0.815 | CYP2C19 substrate | 0.823 |
| CYP2C8 substrate | 0.833 | CYP2C9 inhibitor | 0.501 |
| CYP2C9 substrate | 0.985 | CYP2D6 inhibitor | 0.826 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.869 |
| CYP3A4 inhibitor | 0.076 | CYP3A4 substrate | 0.95 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.472 | CL | 11.195 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.971 | Hepatotoxicity | 0.185 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.709 |
| FDAMDD | 0.262 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.071 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.947 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.387 | IGC50 | 4.026 |
| LC50FM | 2.935 | LC50DM | -2.677 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.39 | NR-AR-LBD | 0.176 |
| NR-AhR | 0.622 | NR-Aromatase | 0.02 |
| NR-ER | 0.394 | NR-ER-LBD | 0.357 |
| NR-PPAR-gamma | 0.151 | SR-ARE | 0.82 |
| SR-ATAD5 | 0.426 | SR-HSE | 0.105 |
| SR-MMP | 0.022 | SR-p53 | 0.068 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.