Compound information
- Natural Products
- ZC1723151
- Molecular Formula
- C16H15NO2
- Molecular Weight
- 253.11027872 g/mol
- Structure
-
- IUPAC Name
- N-(3-benzyloxyphenyl)prop-2-enamide
- InChI
- InChI=1S/C16H15NO2/c1-2-16(18)17-14-9-6-10-15(11-14)19-12-13-7-4-3-5-8-13/h2-11H,1,12H2,(H,17,18)
- InChI Key
- GCBUSOHXNRIECH-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(OCc2ccccc2)c1
- Source
- ZINC000309784956
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 3.38 |
| LogS | -4.375 | LogD | 3.667 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.059 | Pgp substrate | 0.018 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.64 | Caco-2 | -4.6 |
| MDCK | -4.735 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.715 | PPB | 96.655 |
| VD | 0.465 | Fu | 1.816 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.821 |
| CYP2A6 substrate | 0.612 | CYP2B6 substrate | 0.696 |
| CYP2C19 inhibitor | 0.988 | CYP2C19 substrate | 0.921 |
| CYP2C8 substrate | 0.843 | CYP2C9 inhibitor | 0.65 |
| CYP2C9 substrate | 0.871 | CYP2D6 inhibitor | 0.929 |
| CYP2D6 substrate | 0.925 | CYP2E1 substrate | 0.924 |
| CYP3A4 inhibitor | 0.129 | CYP3A4 substrate | 0.785 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.437 | CL | 13.125 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.966 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.451 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.126 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.945 | Respiratory Toxicity | 0.055 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.006 | IGC50 | 4.018 |
| LC50FM | 5.098 | LC50DM | 4.52 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.18 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.718 | NR-Aromatase | 0.084 |
| NR-ER | 0.772 | NR-ER-LBD | 0.473 |
| NR-PPAR-gamma | 0.755 | SR-ARE | 0.887 |
| SR-ATAD5 | 0.715 | SR-HSE | 0.36 |
| SR-MMP | 0.741 | SR-p53 | 0.698 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.