Compound information
- Natural Products
- ZC2940182
- Molecular Formula
- C23H23ClN4O2
- Molecular Weight
- 422.150953656 g/mol
- Structure
-
- IUPAC Name
- N-[2-(2-chlorophenoxy)phenyl]-4-(4-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C23H23ClN4O2/c24-19-5-1-3-7-21(19)30-22-8-4-2-6-20(22)26-23(29)28-15-13-27(14-16-28)17-18-9-11-25-12-10-18/h1-12H,13-17H2,(H,26,29)
- InChI Key
- KQRSPSPKXRLYTN-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Oc1ccccc1Cl)N1CCN(Cc2ccncc2)CC1
- Source
- ZINC000040104273
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 57.7 Å2 | LogP | 3.758 |
| LogS | -4.306 | LogD | 3.792 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.999 | Pgp substrate | 0.36 |
| HIA | 0.948 | F20 % | 0.989 |
| F30 % | 0.966 | Caco-2 | -4.816 |
| MDCK | -4.765 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.202 | PPB | 75.793 |
| VD | 1.937 | Fu | 1.284 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.976 | CYP1A2 substrate | 0.722 |
| CYP2A6 substrate | 0.608 | CYP2B6 substrate | 0.705 |
| CYP2C19 inhibitor | 0.9 | CYP2C19 substrate | 0.584 |
| CYP2C8 substrate | 0.788 | CYP2C9 inhibitor | 0.991 |
| CYP2C9 substrate | 0.924 | CYP2D6 inhibitor | 0.991 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.841 |
| CYP3A4 inhibitor | 0.61 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.544 | CL | 9.392 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.665 | Hepatotoxicity | 0.734 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.85 |
| FDAMDD | 0.385 | Skin Sensitization | 0.968 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.957 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.512 | IGC50 | 4.058 |
| LC50FM | 3.572 | LC50DM | -3.892 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.323 | NR-AR-LBD | 0.239 |
| NR-AhR | 0.801 | NR-Aromatase | 0.214 |
| NR-ER | 0.424 | NR-ER-LBD | 0.467 |
| NR-PPAR-gamma | 0.185 | SR-ARE | 0.898 |
| SR-ATAD5 | 0.454 | SR-HSE | 0.494 |
| SR-MMP | 0.478 | SR-p53 | 0.245 |
Similar covalent drugs
No similar covalent drugs found for this compound.