Compound information
- Natural Products
- ZC1716102
- Molecular Formula
- C19H23N3O
- Molecular Weight
- 309.184112356 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23N3O/c1-16-7-5-6-10-18(16)20-19(23)22-13-11-21(12-14-22)15-17-8-3-2-4-9-17/h2-10H,11-15H2,1H3,(H,20,23)
- InChI Key
- MUNWQHURIBCVOH-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000020418844
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 | 3.064 |
| LogS | -3.272 | LogD | 3.327 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.71 | Pgp substrate | 0.915 |
| HIA | 0.967 | F20 % | 0.981 |
| F30 % | 0.838 | Caco-2 | -4.582 |
| MDCK | -4.97 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.487 | PPB | 95.099 |
| VD | 1.188 | Fu | 1.037 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.032 | CYP1A2 substrate | 0.753 |
| CYP2A6 substrate | 0.858 | CYP2B6 substrate | 0.741 |
| CYP2C19 inhibitor | 0.746 | CYP2C19 substrate | 0.726 |
| CYP2C8 substrate | 0.77 | CYP2C9 inhibitor | 0.401 |
| CYP2C9 substrate | 0.938 | CYP2D6 inhibitor | 0.857 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.904 |
| CYP3A4 inhibitor | 0.036 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.533 | CL | 9.945 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.793 | Hepatotoxicity | 0.127 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.791 |
| FDAMDD | 0.225 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.036 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.923 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.431 | IGC50 | 3.845 |
| LC50FM | 3.782 | LC50DM | -0.5 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.445 | NR-AR-LBD | 0.172 |
| NR-AhR | 0.477 | NR-Aromatase | 0.018 |
| NR-ER | 0.33 | NR-ER-LBD | 0.297 |
| NR-PPAR-gamma | 0.171 | SR-ARE | 0.839 |
| SR-ATAD5 | 0.348 | SR-HSE | 0.129 |
| SR-MMP | 0.013 | SR-p53 | 0.044 |
Similar covalent drugs
No similar covalent drugs found for this compound.