Compound information
- Natural Products
- ZC2290666
- Molecular Formula
- C18H16BrNO4
- Molecular Weight
- 389.026270092 g/mol
- Structure
-
- IUPAC Name
- N-[2-(2-bromobenzoyl)-4,5-dimethoxy-phenyl]prop-2-enamide
- InChI
- InChI=1S/C18H16BrNO4/c1-4-17(21)20-14-10-16(24-3)15(23-2)9-12(14)18(22)11-7-5-6-8-13(11)19/h4-10H,1H2,2-3H3,(H,20,21)
- InChI Key
- IGZVBABDRWFNNI-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(OC)c(OC)cc1C(=O)c1ccccc1Br
- Source
- ZINC000080340190
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.63 Å2 | LogP | 3.457 |
| LogS | -5.684 | LogD | 3.232 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.083 | Pgp substrate | 0.379 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.501 | Caco-2 | -4.704 |
| MDCK | -4.502 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.834 | PPB | 96.517 |
| VD | 0.468 | Fu | 1.846 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.666 |
| CYP2A6 substrate | 0.519 | CYP2B6 substrate | 0.618 |
| CYP2C19 inhibitor | 0.749 | CYP2C19 substrate | 0.782 |
| CYP2C8 substrate | 0.665 | CYP2C9 inhibitor | 0.394 |
| CYP2C9 substrate | 0.896 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.601 | CYP2E1 substrate | 0.46 |
| CYP3A4 inhibitor | 0.425 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.703 | CL | 5.672 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.754 |
| Mutagenicity | 0.72 | Rat Oral Acute Toxicity | 0.15 |
| FDAMDD | 0.291 | Skin Sensitization | 0.063 |
| Carcinogenicity | 0.432 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.683 | Respiratory Toxicity | 0.309 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.973 | IGC50 | 4.317 |
| LC50FM | 5.956 | LC50DM | 6.587 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.521 | NR-AR-LBD | 0.448 |
| NR-AhR | 0.915 | NR-Aromatase | 0.271 |
| NR-ER | 0.636 | NR-ER-LBD | 0.519 |
| NR-PPAR-gamma | 0.853 | SR-ARE | 0.865 |
| SR-ATAD5 | 0.821 | SR-HSE | 0.32 |
| SR-MMP | 0.906 | SR-p53 | 0.846 |
Similar covalent drugs
No similar covalent drugs found for this compound.