Compound information
- Natural Products
- ZC1743985
- Molecular Formula
- C19H23N3O
- Molecular Weight
- 309.184112356 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-(p-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23N3O/c1-16-7-9-18(10-8-16)20-19(23)22-13-11-21(12-14-22)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,20,23)
- InChI Key
- SVNOJEHQCKWTON-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1
- Source
- ZINC000019683348
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.341 |
| LogS | -3.64 | LogD | 3.724 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.98 | Pgp substrate | 0.971 |
| HIA | 0.969 | F20 % | 0.99 |
| F30 % | 0.91 | Caco-2 | -4.719 |
| MDCK | -4.772 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.298 | PPB | 95.451 |
| VD | 1.111 | Fu | 0.989 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.767 |
| CYP2A6 substrate | 0.834 | CYP2B6 substrate | 0.696 |
| CYP2C19 inhibitor | 0.907 | CYP2C19 substrate | 0.827 |
| CYP2C8 substrate | 0.848 | CYP2C9 inhibitor | 0.721 |
| CYP2C9 substrate | 0.972 | CYP2D6 inhibitor | 0.776 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.884 |
| CYP3A4 inhibitor | 0.029 | CYP3A4 substrate | 0.975 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.418 | CL | 10.743 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.947 | Hepatotoxicity | 0.296 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.75 |
| FDAMDD | 0.364 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.065 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.881 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.418 | IGC50 | 3.919 |
| LC50FM | 3.613 | LC50DM | -2.286 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.439 | NR-AR-LBD | 0.178 |
| NR-AhR | 0.669 | NR-Aromatase | 0.02 |
| NR-ER | 0.343 | NR-ER-LBD | 0.307 |
| NR-PPAR-gamma | 0.179 | SR-ARE | 0.871 |
| SR-ATAD5 | 0.38 | SR-HSE | 0.116 |
| SR-MMP | 0.041 | SR-p53 | 0.066 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.