Compound information
- Natural Products
- ZC453954
- Molecular Formula
- C16H20N2O2
- Molecular Weight
- 272.15247788 g/mol
- Structure
-
- IUPAC Name
- N-benzyl-1-prop-2-enoyl-piperidine-4-carboxamide
- InChI
- InChI=1S/C16H20N2O2/c1-2-15(19)18-10-8-14(9-11-18)16(20)17-12-13-6-4-3-5-7-13/h2-7,14H,1,8-12H2,(H,17,20)
- InChI Key
- FCBQTPICMHAJDO-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N1CCC(C(=O)NCc2ccccc2)CC1
- Source
- ZINC000749408206
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 49.41 Å2 | LogP | 1.023 |
| LogS | -3.032 | LogD | 1.522 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.039 | Pgp substrate | 0.191 |
| HIA | 0.929 | F20 % | 0.981 |
| F30 % | 0.018 | Caco-2 | -4.736 |
| MDCK | -4.958 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.324 | PPB | 79.156 |
| VD | 0.744 | Fu | 0.796 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.483 |
| CYP2A6 substrate | 0.571 | CYP2B6 substrate | 0.575 |
| CYP2C19 inhibitor | 0.438 | CYP2C19 substrate | 0.56 |
| CYP2C8 substrate | 0.547 | CYP2C9 inhibitor | 0.035 |
| CYP2C9 substrate | 0.046 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.657 | CYP2E1 substrate | 0.415 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.668 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.474 | CL | 4.514 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.114 | Hepatotoxicity | 0.826 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.099 |
| FDAMDD | 0.469 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.875 | Respiratory Toxicity | 0.008 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.517 | IGC50 | 2.861 |
| LC50FM | 1.702 | LC50DM | 3.63 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.094 | NR-AR-LBD | 0.465 |
| NR-AhR | 0.003 | NR-Aromatase | 0.026 |
| NR-ER | 0.248 | NR-ER-LBD | 0.404 |
| NR-PPAR-gamma | 0.492 | SR-ARE | 0.788 |
| SR-ATAD5 | 0.624 | SR-HSE | 0.292 |
| SR-MMP | 0.018 | SR-p53 | 0.125 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.