Compound information
- Natural Products
- ZC2119968
- Molecular Formula
- C20H25N3O
- Molecular Weight
- 323.19976242 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-(3,5-dimethylphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H25N3O/c1-16-12-17(2)14-19(13-16)21-20(24)23-10-8-22(9-11-23)15-18-6-4-3-5-7-18/h3-7,12-14H,8-11,15H2,1-2H3,(H,21,24)
- InChI Key
- QJHBXJJMTYLLBO-UHFFFAOYSA-N
- SMILES
- Cc1cc(C)cc(NC(=O)N2CCN(Cc3ccccc3)CC2)c1
- Source
- ZINC000020345357
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | 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 | 3.804 |
| LogS | -3.662 | LogD | 4.371 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.852 |
| HIA | 0.968 | F20 % | 0.899 |
| F30 % | 0.786 | Caco-2 | -4.824 |
| MDCK | -5.364 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.867 | PPB | 99.887 |
| VD | 1.381 | Fu | 0.994 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.637 |
| CYP2A6 substrate | 0.775 | CYP2B6 substrate | 0.533 |
| CYP2C19 inhibitor | 0.954 | CYP2C19 substrate | 0.947 |
| CYP2C8 substrate | 0.85 | CYP2C9 inhibitor | 0.473 |
| CYP2C9 substrate | 0.138 | CYP2D6 inhibitor | 0.883 |
| CYP2D6 substrate | 0.747 | CYP2E1 substrate | 0.175 |
| CYP3A4 inhibitor | 0.449 | CYP3A4 substrate | 0.948 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.576 | CL | 9.543 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.991 | Hepatotoxicity | 0.664 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.69 |
| FDAMDD | 0.685 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.029 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.889 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.689 | IGC50 | 3.737 |
| LC50FM | 4.231 | LC50DM | 0.514 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.455 | NR-AR-LBD | 0.178 |
| NR-AhR | 0.558 | NR-Aromatase | 0.021 |
| NR-ER | 0.321 | NR-ER-LBD | 0.273 |
| NR-PPAR-gamma | 0.18 | SR-ARE | 0.859 |
| SR-ATAD5 | 0.333 | SR-HSE | 0.099 |
| SR-MMP | 0.022 | SR-p53 | 0.045 |
Similar covalent drugs
No similar covalent drugs found for this compound.