Compound information
- Natural Products
- ZC1891352
- Molecular Formula
- C19H23N3O2
- Molecular Weight
- 325.179026976 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-(3-methoxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23N3O2/c1-24-18-9-5-8-17(14-18)20-19(23)22-12-10-21(11-13-22)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H,20,23)
- InChI Key
- OKJWXULCMJUFSK-UHFFFAOYSA-N
- SMILES
- COc1cccc(NC(=O)N2CCN(Cc3ccccc3)CC2)c1
- Source
- ZINC000013048347
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 | 2.964 |
| LogS | -3.206 | LogD | 3.427 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.537 | Pgp substrate | 0.602 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.819 | Caco-2 | -4.786 |
| MDCK | -4.783 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.69 | PPB | 93.438 |
| VD | 1.333 | Fu | 1.019 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.051 | CYP1A2 substrate | 0.773 |
| CYP2A6 substrate | 0.67 | CYP2B6 substrate | 0.706 |
| CYP2C19 inhibitor | 0.976 | CYP2C19 substrate | 0.923 |
| CYP2C8 substrate | 0.817 | CYP2C9 inhibitor | 0.572 |
| CYP2C9 substrate | 0.199 | CYP2D6 inhibitor | 0.971 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.785 |
| CYP3A4 inhibitor | 0.397 | CYP3A4 substrate | 0.929 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.678 | CL | 10.692 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.972 | Hepatotoxicity | 0.248 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.697 |
| FDAMDD | 0.385 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.025 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.971 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.447 | IGC50 | 3.86 |
| LC50FM | 3.388 | LC50DM | -1.336 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.383 | NR-AR-LBD | 0.171 |
| NR-AhR | 0.635 | NR-Aromatase | 0.02 |
| NR-ER | 0.363 | NR-ER-LBD | 0.322 |
| NR-PPAR-gamma | 0.153 | SR-ARE | 0.817 |
| SR-ATAD5 | 0.425 | SR-HSE | 0.094 |
| SR-MMP | 0.02 | SR-p53 | 0.055 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.