Compound information
- Natural Products
- ZC2322090
- Molecular Formula
- C20H24ClN3O3
- Molecular Weight
- 389.150619308 g/mol
- Structure
-
- IUPAC Name
- 4-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H24ClN3O3/c1-26-18-7-6-17(13-19(18)27-2)22-20(25)24-10-8-23(9-11-24)14-15-4-3-5-16(21)12-15/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,25)
- InChI Key
- GLLSFYHYNUEGJW-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1OC
- Source
- ZINC000020259147
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.04 Å2 | LogP | 3.292 |
| LogS | -3.572 | LogD | 3.751 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.972 | Pgp substrate | 0.964 |
| HIA | 0.97 | F20 % | 0.991 |
| F30 % | 0.956 | Caco-2 | -4.745 |
| MDCK | -5.144 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.74 | PPB | 97.394 |
| VD | 1.245 | Fu | 1.299 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.766 |
| CYP2A6 substrate | 0.744 | CYP2B6 substrate | 0.612 |
| CYP2C19 inhibitor | 0.92 | CYP2C19 substrate | 0.942 |
| CYP2C8 substrate | 0.916 | CYP2C9 inhibitor | 0.373 |
| CYP2C9 substrate | 0.157 | CYP2D6 inhibitor | 0.884 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.903 |
| CYP3A4 inhibitor | 0.387 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.613 | CL | 9.613 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.997 | Hepatotoxicity | 0.825 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.661 |
| FDAMDD | 0.232 | Skin Sensitization | 0.964 |
| Carcinogenicity | 0.099 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.991 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.529 | IGC50 | 3.592 |
| LC50FM | 3.088 | LC50DM | -0.953 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.35 | NR-AR-LBD | 0.19 |
| NR-AhR | 0.784 | NR-Aromatase | 0.048 |
| NR-ER | 0.38 | NR-ER-LBD | 0.303 |
| NR-PPAR-gamma | 0.136 | SR-ARE | 0.854 |
| SR-ATAD5 | 0.426 | SR-HSE | 0.084 |
| SR-MMP | 0.062 | SR-p53 | 0.127 |
Similar covalent drugs
No similar covalent drugs found for this compound.