Compound information
- Natural Products
- ZC444637
- Molecular Formula
- C16H20N2O2
- Molecular Weight
- 272.15247788 g/mol
- Structure
-
- IUPAC Name
- N-[[(3R)-1-prop-2-enoyl-3-piperidyl]methyl]benzamide
- InChI
- InChI=1S/C16H20N2O2/c1-2-15(19)18-10-6-7-13(12-18)11-17-16(20)14-8-4-3-5-9-14/h2-5,8-9,13H,1,6-7,10-12H2,(H,17,20)/t13-/m1/s1
- InChI Key
- KQABHSPMRCQCOC-CYBMUJFWSA-N
- SMILES
- C=CC(=O)N1CCC[C@H](CNC(=O)c2ccccc2)C1
- Source
- ZINC000848979225
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 | 1.878 |
| LogS | -2.584 | LogD | 1.389 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.557 | Pgp substrate | 0.039 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.591 | Caco-2 | -4.791 |
| MDCK | -5.136 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.658 | PPB | 65.341 |
| VD | 1.421 | Fu | 0.716 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.534 | CYP1A2 substrate | 0.664 |
| CYP2A6 substrate | 0.839 | CYP2B6 substrate | 0.696 |
| CYP2C19 inhibitor | 0.297 | CYP2C19 substrate | 0.728 |
| CYP2C8 substrate | 0.512 | CYP2C9 inhibitor | 0.008 |
| CYP2C9 substrate | 0.419 | CYP2D6 inhibitor | 0.045 |
| CYP2D6 substrate | 0.941 | CYP2E1 substrate | 0.808 |
| CYP3A4 inhibitor | 0.051 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.678 | CL | 5.252 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.493 | Hepatotoxicity | 0.929 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.055 |
| FDAMDD | 0.349 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.103 | Eye Corrosion | 0.097 |
| Eye Irritation | 0.949 | Respiratory Toxicity | 0.008 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.198 | IGC50 | 3.068 |
| LC50FM | 3.425 | LC50DM | 3.731 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.091 | NR-AR-LBD | 0.477 |
| NR-AhR | 0.003 | NR-Aromatase | 0.021 |
| NR-ER | 0.364 | NR-ER-LBD | 0.354 |
| NR-PPAR-gamma | 0.407 | SR-ARE | 0.828 |
| SR-ATAD5 | 0.651 | SR-HSE | 0.21 |
| SR-MMP | 0.228 | SR-p53 | 0.116 |
Similar covalent drugs
No similar covalent drugs found for this compound.