Compound information
- Natural Products
- ZC2291113
- Molecular Formula
- C20H24ClN3O3
- Molecular Weight
- 389.150619308 g/mol
- Structure
-
- IUPAC Name
- 4-[(4-chlorophenyl)methyl]-N-(2,5-dimethoxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H24ClN3O3/c1-26-17-7-8-19(27-2)18(13-17)22-20(25)24-11-9-23(10-12-24)14-15-3-5-16(21)6-4-15/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)
- InChI Key
- VXQKLHJACAPZJX-UHFFFAOYSA-N
- SMILES
- COc1ccc(OC)c(NC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1
- Source
- ZINC000032501808
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 | 3.656 |
| LogS | -4.027 | LogD | 3.9 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.979 | Pgp substrate | 0.942 |
| HIA | 0.967 | F20 % | 0.991 |
| F30 % | 0.922 | Caco-2 | -4.605 |
| MDCK | -4.962 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.661 | PPB | 95.438 |
| VD | 1.514 | Fu | 1.387 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.953 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.723 | CYP2B6 substrate | 0.73 |
| CYP2C19 inhibitor | 0.863 | CYP2C19 substrate | 0.884 |
| CYP2C8 substrate | 0.935 | CYP2C9 inhibitor | 0.381 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.949 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.829 |
| CYP3A4 inhibitor | 0.751 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.287 | CL | 10.154 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.999 | Hepatotoxicity | 0.49 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.749 |
| FDAMDD | 0.183 | Skin Sensitization | 0.891 |
| Carcinogenicity | 0.031 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.968 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.519 | IGC50 | 3.613 |
| LC50FM | 1.907 | LC50DM | -2.109 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.359 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.782 | NR-Aromatase | 0.042 |
| NR-ER | 0.377 | NR-ER-LBD | 0.361 |
| NR-PPAR-gamma | 0.154 | SR-ARE | 0.866 |
| SR-ATAD5 | 0.445 | SR-HSE | 0.091 |
| SR-MMP | 0.029 | SR-p53 | 0.184 |
Similar covalent drugs
No similar covalent drugs found for this compound.