Compound information
- Natural Products
- ZC1252920
- Molecular Formula
- C19H21N3O2
- Molecular Weight
- 323.163376912 g/mol
- Structure
-
- IUPAC Name
- 4-benzoyl-N-(p-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H21N3O2/c1-15-7-9-17(10-8-15)20-19(24)22-13-11-21(12-14-22)18(23)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,20,24)
- InChI Key
- ZFUGLPAABJYBPL-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1
- Source
- ZINC000015480123
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.65 Å2 | LogP | 2.438 |
| LogS | -3.433 | LogD | 2.728 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.905 | Pgp substrate | 0.944 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.497 | Caco-2 | -4.686 |
| MDCK | -4.936 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 88.617 |
| VD | 0.626 | Fu | 1.535 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.702 |
| CYP2A6 substrate | 0.646 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.58 | CYP2C19 substrate | 0.77 |
| CYP2C8 substrate | 0.734 | CYP2C9 inhibitor | 0.586 |
| CYP2C9 substrate | 0.955 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.966 | CYP2E1 substrate | 0.916 |
| CYP3A4 inhibitor | 0.069 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.815 | CL | 0.818 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.109 | Hepatotoxicity | 0.476 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.408 |
| FDAMDD | 0.279 | Skin Sensitization | 0.895 |
| Carcinogenicity | 0.548 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.029 | Respiratory Toxicity | 0.013 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.037 | IGC50 | 3.321 |
| LC50FM | -2.408 | LC50DM | -5.867 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.407 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.748 | NR-Aromatase | 0.025 |
| NR-ER | 0.689 | NR-ER-LBD | 0.375 |
| NR-PPAR-gamma | 0.228 | SR-ARE | 0.805 |
| SR-ATAD5 | 0.571 | SR-HSE | 0.116 |
| SR-MMP | 0.072 | SR-p53 | 0.077 |
Similar covalent drugs
No similar covalent drugs found for this compound.