Compound information
- Natural Products
- ZC806990
- Molecular Formula
- C15H18N4O2
- Molecular Weight
- 286.142975816 g/mol
- Structure
-
- IUPAC Name
- 4-(2-furylmethyl)-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C15H18N4O2/c20-15(17-13-3-1-5-16-11-13)19-8-6-18(7-9-19)12-14-4-2-10-21-14/h1-5,10-11H,6-9,12H2,(H,17,20)
- InChI Key
- HSYSIMCPBFXBFF-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(Cc2ccco2)CC1
- Source
- ZINC000096305220
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.61 Å2 | LogP | 1.04 |
| LogS | -1.312 | LogD | 1.546 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.163 | Pgp substrate | 0.844 |
| HIA | 0.871 | F20 % | 0.985 |
| F30 % | 0.877 | Caco-2 | -4.833 |
| MDCK | -5.15 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.863 | PPB | 34.53 |
| VD | 1.426 | Fu | 0.143 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.109 | CYP1A2 substrate | 0.714 |
| CYP2A6 substrate | 0.823 | CYP2B6 substrate | 0.755 |
| CYP2C19 inhibitor | 0.615 | CYP2C19 substrate | 0.78 |
| CYP2C8 substrate | 0.799 | CYP2C9 inhibitor | 0.579 |
| CYP2C9 substrate | 0.413 | CYP2D6 inhibitor | 0.819 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.923 |
| CYP3A4 inhibitor | 0.037 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.863 | CL | 10.45 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.263 | Hepatotoxicity | 0.527 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.797 |
| FDAMDD | 0.506 | Skin Sensitization | 0.917 |
| Carcinogenicity | 0.11 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.941 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.317 | IGC50 | 1.97 |
| LC50FM | -0.428 | LC50DM | -3.314 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.34 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.613 | NR-Aromatase | 0.02 |
| NR-ER | 0.346 | NR-ER-LBD | 0.309 |
| NR-PPAR-gamma | 0.144 | SR-ARE | 0.799 |
| SR-ATAD5 | 0.336 | SR-HSE | 0.169 |
| SR-MMP | 0.011 | SR-p53 | 0.041 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.