Compound information
- Natural Products
- ZC2893165
- Molecular Formula
- C20H20ClN5O2
- Molecular Weight
- 397.13055256 g/mol
- Structure
-
- IUPAC Name
- N-[6-(4-chlorophenoxy)-3-pyridyl]-4-imidazol-1-yl-piperidine-1-carboxamide
- InChI
- InChI=1S/C20H20ClN5O2/c21-15-1-4-18(5-2-15)28-19-6-3-16(13-23-19)24-20(27)25-10-7-17(8-11-25)26-12-9-22-14-26/h1-6,9,12-14,17H,7-8,10-11H2,(H,24,27)
- InChI Key
- QOFKQWUYQTXYIZ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Oc2ccc(Cl)cc2)nc1)N1CCC(n2ccnc2)CC1
- Source
- ZINC000111739173
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.28 Å2 | LogP | 3.704 |
| LogS | -4.532 | LogD | 3.431 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.281 | Pgp substrate | 0.43 |
| HIA | 0.929 | F20 % | 0.968 |
| F30 % | 0.557 | Caco-2 | -4.955 |
| MDCK | -5.871 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.061 | PPB | 93.153 |
| VD | 1.118 | Fu | 1.306 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.803 | CYP1A2 substrate | 0.727 |
| CYP2A6 substrate | 0.419 | CYP2B6 substrate | 0.652 |
| CYP2C19 inhibitor | 0.665 | CYP2C19 substrate | 0.76 |
| CYP2C8 substrate | 0.81 | CYP2C9 inhibitor | 0.976 |
| CYP2C9 substrate | 0.956 | CYP2D6 inhibitor | 0.857 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.649 |
| CYP3A4 inhibitor | 0.719 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.351 | CL | 8.408 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.31 | Hepatotoxicity | 0.792 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.197 |
| FDAMDD | 0.823 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.111 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.927 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.087 | IGC50 | 3.789 |
| LC50FM | -9.608 | LC50DM | -2.974 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.231 | NR-AR-LBD | 0.266 |
| NR-AhR | 0.833 | NR-Aromatase | 0.69 |
| NR-ER | 0.563 | NR-ER-LBD | 0.376 |
| NR-PPAR-gamma | 0.254 | SR-ARE | 0.893 |
| SR-ATAD5 | 0.569 | SR-HSE | 0.502 |
| SR-MMP | 0.586 | SR-p53 | 0.491 |
Similar covalent drugs
No similar covalent drugs found for this compound.