Compound information
- Natural Products
- ZC265761
- Molecular Formula
- C15H20N2O2
- Molecular Weight
- 260.15247788 g/mol
- Structure
-
- IUPAC Name
- N-[[4-(4-hydroxy-1-piperidyl)phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C15H20N2O2/c1-2-15(19)16-11-12-3-5-13(6-4-12)17-9-7-14(18)8-10-17/h2-6,14,18H,1,7-11H2,(H,16,19)
- InChI Key
- UNDHIXFSVLLPLL-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(N2CCC(O)CC2)cc1
- Source
- ZINC001776003498
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 52.57 Å2 | LogP | 0.961 |
| LogS | -3.191 | LogD | 1.422 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.999 |
| HIA | 0.961 | F20 % | 0.987 |
| F30 % | 0.004 | Caco-2 | -4.877 |
| MDCK | -5.077 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.48 | PPB | 75.38 |
| VD | 0.47 | Fu | 0.261 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.092 | CYP1A2 substrate | 0.512 |
| CYP2A6 substrate | 0.429 | CYP2B6 substrate | 0.539 |
| CYP2C19 inhibitor | 0.21 | CYP2C19 substrate | 0.738 |
| CYP2C8 substrate | 0.712 | CYP2C9 inhibitor | 0.064 |
| CYP2C9 substrate | 0.044 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.919 | CYP2E1 substrate | 0.265 |
| CYP3A4 inhibitor | 0.217 | CYP3A4 substrate | 0.426 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.477 | CL | 7.806 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.283 | Hepatotoxicity | 0.781 |
| Mutagenicity | 0.162 | Rat Oral Acute Toxicity | 0.038 |
| FDAMDD | 0.613 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.036 | Eye Corrosion | 0.319 |
| Eye Irritation | 0.962 | Respiratory Toxicity | 0.082 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.086 | IGC50 | 2.945 |
| LC50FM | 1.908 | LC50DM | -0.442 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.26 | NR-AR-LBD | 0.251 |
| NR-AhR | 0.02 | NR-Aromatase | 0.035 |
| NR-ER | 0.344 | NR-ER-LBD | 0.404 |
| NR-PPAR-gamma | 0.543 | SR-ARE | 0.649 |
| SR-ATAD5 | 0.661 | SR-HSE | 0.182 |
| SR-MMP | 0.026 | SR-p53 | 0.287 |
Similar covalent drugs
No similar covalent drugs found for this compound.