Compound information
- Natural Products
- ZC2101591
- Molecular Formula
- C20H25N3O
- Molecular Weight
- 323.19976242 g/mol
- Structure
-
- IUPAC Name
- 4-(4-ethylphenyl)-N-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H25N3O/c1-3-17-8-10-18(11-9-17)22-12-14-23(15-13-22)20(24)21-19-7-5-4-6-16(19)2/h4-11H,3,12-15H2,1-2H3,(H,21,24)
- InChI Key
- JRZQUHUQGSXKOE-UHFFFAOYSA-N
- SMILES
- CCc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1
- Source
- ZINC000096318724
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 | 4.191 |
| LogS | -5.226 | LogD | 3.758 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.917 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.966 | Caco-2 | -4.679 |
| MDCK | -4.912 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 98.597 |
| VD | 0.927 | Fu | 1.708 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.041 | CYP1A2 substrate | 0.755 |
| CYP2A6 substrate | 0.566 | CYP2B6 substrate | 0.626 |
| CYP2C19 inhibitor | 0.646 | CYP2C19 substrate | 0.792 |
| CYP2C8 substrate | 0.797 | CYP2C9 inhibitor | 0.412 |
| CYP2C9 substrate | 0.905 | CYP2D6 inhibitor | 0.077 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.676 |
| CYP3A4 inhibitor | 0.339 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.695 | CL | 4.692 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.317 | Hepatotoxicity | 0.796 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.63 |
| FDAMDD | 0.539 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.894 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.028 | Respiratory Toxicity | 0.488 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.417 | IGC50 | 4.138 |
| LC50FM | 1.867 | LC50DM | -3.784 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.444 | NR-AR-LBD | 0.187 |
| NR-AhR | 0.749 | NR-Aromatase | 0.055 |
| NR-ER | 0.66 | NR-ER-LBD | 0.447 |
| NR-PPAR-gamma | 0.309 | SR-ARE | 0.866 |
| SR-ATAD5 | 0.682 | SR-HSE | 0.147 |
| SR-MMP | 0.17 | SR-p53 | 0.262 |
Similar covalent drugs
No similar covalent drugs found for this compound.