Compound information
- Natural Products
- ZC2901324
- Molecular Formula
- C20H19ClFN5O2
- Molecular Weight
- 415.121130748 g/mol
- Structure
-
- IUPAC Name
- 4-(4-chloropyrazol-1-yl)-N-[6-(3-fluorophenoxy)-3-pyridyl]piperidine-1-carboxamide
- InChI
- InChI=1S/C20H19ClFN5O2/c21-14-11-24-27(13-14)17-6-8-26(9-7-17)20(28)25-16-4-5-19(23-12-16)29-18-3-1-2-15(22)10-18/h1-5,10-13,17H,6-9H2,(H,25,28)
- InChI Key
- DDQLFALMBGQSKX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Oc2cccc(F)c2)nc1)N1CCC(n2cc(Cl)cn2)CC1
- Source
- ZINC001325073005
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.28 Å2 | LogP | 3.94 |
| LogS | -5.027 | LogD | 4.08 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.583 | Pgp substrate | 0.194 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.935 | Caco-2 | -4.836 |
| MDCK | -5.383 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.101 | PPB | 99.356 |
| VD | 1.324 | Fu | 1.806 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.604 | CYP1A2 substrate | 0.827 |
| CYP2A6 substrate | 0.531 | CYP2B6 substrate | 0.721 |
| CYP2C19 inhibitor | 0.896 | CYP2C19 substrate | 0.909 |
| CYP2C8 substrate | 0.879 | CYP2C9 inhibitor | 0.908 |
| CYP2C9 substrate | 0.812 | CYP2D6 inhibitor | 0.483 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.684 |
| CYP3A4 inhibitor | 0.103 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.17 | CL | 6.721 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.32 | Hepatotoxicity | 0.949 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.143 |
| FDAMDD | 0.799 | Skin Sensitization | 0.927 |
| Carcinogenicity | 0.593 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.9 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.912 | IGC50 | 3.82 |
| LC50FM | -11.629 | LC50DM | -2.426 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.276 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.828 | NR-Aromatase | 0.337 |
| NR-ER | 0.454 | NR-ER-LBD | 0.308 |
| NR-PPAR-gamma | 0.306 | SR-ARE | 0.891 |
| SR-ATAD5 | 0.572 | SR-HSE | 0.226 |
| SR-MMP | 0.51 | SR-p53 | 0.305 |
Similar covalent drugs
No similar covalent drugs found for this compound.