Compound information
- Natural Products
- ZC2901886
- Molecular Formula
- C22H28ClN3O2
- Molecular Weight
- 401.187004816 g/mol
- Structure
-
- IUPAC Name
- 4-[(4-butoxyphenyl)methyl]-N-(4-chlorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C22H28ClN3O2/c1-2-3-16-28-21-10-4-18(5-11-21)17-25-12-14-26(15-13-25)22(27)24-20-8-6-19(23)7-9-20/h4-11H,2-3,12-17H2,1H3,(H,24,27)
- InChI Key
- YFMIKZQYKGIKQI-UHFFFAOYSA-N
- SMILES
- CCCCOc1ccc(CN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1
- Source
- ZINC000013322765
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 4.825 |
| LogS | -5.012 | LogD | 4.233 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.836 |
| HIA | 0.969 | F20 % | 0.987 |
| F30 % | 0.461 | Caco-2 | -4.86 |
| MDCK | -4.967 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.054 | PPB | 95.904 |
| VD | 1.658 | Fu | 1.69 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.078 | CYP1A2 substrate | 0.796 |
| CYP2A6 substrate | 0.74 | CYP2B6 substrate | 0.65 |
| CYP2C19 inhibitor | 0.878 | CYP2C19 substrate | 0.87 |
| CYP2C8 substrate | 0.897 | CYP2C9 inhibitor | 0.612 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.937 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.772 |
| CYP3A4 inhibitor | 0.082 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.141 | CL | 9.226 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.999 | Hepatotoxicity | 0.691 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.654 |
| FDAMDD | 0.246 | Skin Sensitization | 0.28 |
| Carcinogenicity | 0.046 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.889 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.094 | IGC50 | 4.614 |
| LC50FM | 1.894 | LC50DM | -0.73 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.376 | NR-AR-LBD | 0.187 |
| NR-AhR | 0.728 | NR-Aromatase | 0.125 |
| NR-ER | 0.445 | NR-ER-LBD | 0.418 |
| NR-PPAR-gamma | 0.221 | SR-ARE | 0.893 |
| SR-ATAD5 | 0.407 | SR-HSE | 0.274 |
| SR-MMP | 0.74 | SR-p53 | 0.341 |
Similar covalent drugs
No similar covalent drugs found for this compound.