Compound information
- Natural Products
- ZC1069670
- Molecular Formula
- C14H19NO2
- Molecular Weight
- 233.141578848 g/mol
- Structure
-
- IUPAC Name
- N-[(4-tert-butoxyphenyl)methyl]prop-2-enamide
- InChI
- InChI=1S/C14H19NO2/c1-5-13(16)15-10-11-6-8-12(9-7-11)17-14(2,3)4/h5-9H,1,10H2,2-4H3,(H,15,16)
- InChI Key
- RMJFMXBPLOBCDV-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(OC(C)(C)C)cc1
- Source
- ZINC001346082127
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 2.907 |
| LogS | -3.574 | LogD | 3.249 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.107 | Pgp substrate | 0.915 |
| HIA | 0.963 | F20 % | 0.939 |
| F30 % | 0.176 | Caco-2 | -4.507 |
| MDCK | -4.597 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.874 | PPB | 92.962 |
| VD | 1.284 | Fu | 0.656 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.841 | CYP1A2 substrate | 0.533 |
| CYP2A6 substrate | 0.547 | CYP2B6 substrate | 0.586 |
| CYP2C19 inhibitor | 0.889 | CYP2C19 substrate | 0.799 |
| CYP2C8 substrate | 0.681 | CYP2C9 inhibitor | 0.093 |
| CYP2C9 substrate | 0.786 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.869 | CYP2E1 substrate | 0.862 |
| CYP3A4 inhibitor | 0.042 | CYP3A4 substrate | 0.892 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.45 | CL | 9.003 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.032 | Hepatotoxicity | 0.687 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.026 |
| FDAMDD | 0.125 | Skin Sensitization | 0.955 |
| Carcinogenicity | 0.206 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.9 | Respiratory Toxicity | 0.005 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.43 | IGC50 | 3.805 |
| LC50FM | 3.984 | LC50DM | 4.104 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.083 | NR-AR-LBD | 0.235 |
| NR-AhR | 0.016 | NR-Aromatase | 0.043 |
| NR-ER | 0.303 | NR-ER-LBD | 0.374 |
| NR-PPAR-gamma | 0.562 | SR-ARE | 0.224 |
| SR-ATAD5 | 0.401 | SR-HSE | 0.127 |
| SR-MMP | 0.071 | SR-p53 | 0.033 |
Similar covalent drugs
No similar covalent drugs found for this compound.