Compound information
- Natural Products
- ZC2124929
- Molecular Formula
- C18H21N3O2
- Molecular Weight
- 311.163376912 g/mol
- Structure
-
- IUPAC Name
- N-(4-methoxyphenyl)-4-(4-pyridyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C18H21N3O2/c1-23-17-4-2-16(3-5-17)20-18(22)21-12-8-15(9-13-21)14-6-10-19-11-7-14/h2-7,10-11,15H,8-9,12-13H2,1H3,(H,20,22)
- InChI Key
- QTMLHNREQJFPRF-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCC(c3ccncc3)CC2)cc1
- Source
- ZINC000190454587
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.46 Å2 | LogP | 3.097 |
| LogS | -3.58 | LogD | 2.637 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.292 | Pgp substrate | 0.128 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.731 | Caco-2 | -4.67 |
| MDCK | -5.043 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.048 | PPB | 84.426 |
| VD | 0.814 | Fu | 1.057 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.521 | CYP1A2 substrate | 0.645 |
| CYP2A6 substrate | 0.621 | CYP2B6 substrate | 0.651 |
| CYP2C19 inhibitor | 0.923 | CYP2C19 substrate | 0.8 |
| CYP2C8 substrate | 0.752 | CYP2C9 inhibitor | 0.95 |
| CYP2C9 substrate | 0.59 | CYP2D6 inhibitor | 0.451 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.88 |
| CYP3A4 inhibitor | 0.788 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.36 | CL | 8.65 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.837 | Hepatotoxicity | 0.944 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.373 |
| FDAMDD | 0.71 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.439 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.935 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.091 | IGC50 | 3.48 |
| LC50FM | -0.279 | LC50DM | 2.236 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.159 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.819 | NR-Aromatase | 0.661 |
| NR-ER | 0.634 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.298 | SR-ARE | 0.837 |
| SR-ATAD5 | 0.682 | SR-HSE | 0.266 |
| SR-MMP | 0.402 | SR-p53 | 0.445 |
Similar covalent drugs
No similar covalent drugs found for this compound.