Compound information
- Natural Products
- ZC1072945
- Molecular Formula
- C13H18N2O2
- Molecular Weight
- 234.136827816 g/mol
- Structure
-
- IUPAC Name
- N-(4-methoxyphenyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C13H18N2O2/c1-17-12-7-5-11(6-8-12)14-13(16)15-9-3-2-4-10-15/h5-8H,2-4,9-10H2,1H3,(H,14,16)
- InChI Key
- OPWCVPAEKSXDEJ-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCCCC2)cc1
- Source
- ZINC000000198841
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 2.736 |
| LogS | -3.356 | LogD | 2.466 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.039 | Pgp substrate | 0.269 |
| HIA | 0.966 | F20 % | 0.986 |
| F30 % | 0.145 | Caco-2 | -4.584 |
| MDCK | -5.033 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.577 | PPB | 70.135 |
| VD | 0.815 | Fu | 0.419 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.838 | CYP1A2 substrate | 0.687 |
| CYP2A6 substrate | 0.79 | CYP2B6 substrate | 0.619 |
| CYP2C19 inhibitor | 0.479 | CYP2C19 substrate | 0.792 |
| CYP2C8 substrate | 0.694 | CYP2C9 inhibitor | 0.099 |
| CYP2C9 substrate | 0.733 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.979 |
| CYP3A4 inhibitor | 0.149 | CYP3A4 substrate | 0.932 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.61 | CL | 8.981 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.795 | Hepatotoxicity | 0.875 |
| Mutagenicity | 0.221 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.212 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.456 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.221 | Respiratory Toxicity | 0.589 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.307 | IGC50 | 3.655 |
| LC50FM | 4.021 | LC50DM | 4.014 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.252 | NR-AR-LBD | 0.181 |
| NR-AhR | 0.851 | NR-Aromatase | 0.187 |
| NR-ER | 0.642 | NR-ER-LBD | 0.335 |
| NR-PPAR-gamma | 0.306 | SR-ARE | 0.769 |
| SR-ATAD5 | 0.63 | SR-HSE | 0.109 |
| SR-MMP | 0.527 | SR-p53 | 0.489 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.