Compound information
- Natural Products
- ZC1900211
- Molecular Formula
- C20H26N4O
- Molecular Weight
- 338.210661452 g/mol
- Structure
-
- IUPAC Name
- 4-[[benzyl(methyl)amino]methyl]-N-(3-pyridyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C20H26N4O/c1-23(15-17-6-3-2-4-7-17)16-18-9-12-24(13-10-18)20(25)22-19-8-5-11-21-14-19/h2-8,11,14,18H,9-10,12-13,15-16H2,1H3,(H,22,25)
- InChI Key
- RKIJVCFBEDLWMK-UHFFFAOYSA-N
- SMILES
- CN(Cc1ccccc1)CC1CCN(C(=O)Nc2cccnc2)CC1
- Source
- ZINC000067012948
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 2.738 |
| LogS | -2.593 | LogD | 2.424 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.062 | Pgp substrate | 0.73 |
| HIA | 0.964 | F20 % | 0.986 |
| F30 % | 0.494 | Caco-2 | -5.088 |
| MDCK | -5.09 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.224 | PPB | 59.375 |
| VD | 1.531 | Fu | 0.879 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.025 | CYP1A2 substrate | 0.735 |
| CYP2A6 substrate | 0.834 | CYP2B6 substrate | 0.83 |
| CYP2C19 inhibitor | 0.812 | CYP2C19 substrate | 0.796 |
| CYP2C8 substrate | 0.781 | CYP2C9 inhibitor | 0.762 |
| CYP2C9 substrate | 0.987 | CYP2D6 inhibitor | 0.945 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.445 |
| CYP3A4 inhibitor | 0.156 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.576 | CL | 14.033 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.575 | Hepatotoxicity | 0.373 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.666 |
| FDAMDD | 0.492 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.387 | IGC50 | 3.585 |
| LC50FM | 2.105 | LC50DM | -0.46 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.328 | NR-AR-LBD | 0.174 |
| NR-AhR | 0.3 | NR-Aromatase | 0.037 |
| NR-ER | 0.31 | NR-ER-LBD | 0.288 |
| NR-PPAR-gamma | 0.189 | SR-ARE | 0.75 |
| SR-ATAD5 | 0.415 | SR-HSE | 0.256 |
| SR-MMP | 0.137 | SR-p53 | 0.057 |
Similar covalent drugs
No similar covalent drugs found for this compound.