Compound information
- Natural Products
- ZC1421718
- Molecular Formula
- C18H20N4O4
- Molecular Weight
- 356.14845512 g/mol
- Structure
-
- IUPAC Name
- 2-[1-[(6-methoxypyrimidin-4-yl)carbamoyl]-4-piperidyl]benzoic acid
- InChI
- InChI=1S/C18H20N4O4/c1-26-16-10-15(19-11-20-16)21-18(25)22-8-6-12(7-9-22)13-4-2-3-5-14(13)17(23)24/h2-5,10-12H,6-9H2,1H3,(H,23,24)(H,19,20,21,25)
- InChI Key
- SPUGEQXRSUIQMZ-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)N2CCC(c3ccccc3C(=O)O)CC2)ncn1
- Source
- ZINC000669501854
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 104.65 Å2 | LogP | 3.002 |
| LogS | -3.997 | LogD | 1.578 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.487 |
| HIA | 0.964 | F20 % | 0.978 |
| F30 % | 0.51 | Caco-2 | -5.292 |
| MDCK | -5.593 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.315 | PPB | 92.093 |
| VD | 0.434 | Fu | 1.353 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.562 |
| CYP2A6 substrate | 0.309 | CYP2B6 substrate | 0.606 |
| CYP2C19 inhibitor | 0.063 | CYP2C19 substrate | 0.609 |
| CYP2C8 substrate | 0.503 | CYP2C9 inhibitor | 0.013 |
| CYP2C9 substrate | 0.786 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.715 | CYP2E1 substrate | 0.393 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.902 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.653 | CL | 1.235 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.063 | Hepatotoxicity | 0.428 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.09 |
| FDAMDD | 0.272 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.059 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.018 | Respiratory Toxicity | 0.14 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.067 | IGC50 | 1.874 |
| LC50FM | -4.938 | LC50DM | 2.492 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.293 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.215 | NR-Aromatase | 0.026 |
| NR-ER | 0.432 | NR-ER-LBD | 0.283 |
| NR-PPAR-gamma | 0.589 | SR-ARE | 0.274 |
| SR-ATAD5 | 0.584 | SR-HSE | 0.086 |
| SR-MMP | 0.014 | SR-p53 | 0.051 |
Similar covalent drugs
No similar covalent drugs found for this compound.