Compound information
- Natural Products
- ZC2290880
- Molecular Formula
- C18H14BrNO4
- Molecular Weight
- 387.010620028 g/mol
- Structure
-
- IUPAC Name
- N-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enamide
- InChI
- InChI=1S/C18H14BrNO4/c1-2-17(21)20-14-10-16-15(23-7-8-24-16)9-12(14)18(22)11-5-3-4-6-13(11)19/h2-6,9-10H,1,7-8H2,(H,20,21)
- InChI Key
- AUSZMGIKRKUFLW-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc2c(cc1C(=O)c1ccccc1Br)OCCO2
- Source
- ZINC000080340213
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.63 Å2 | LogP | 3.524 |
| LogS | -5.885 | LogD | 3.444 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.097 | Pgp substrate | 0.96 |
| HIA | 0.961 | F20 % | 0.98 |
| F30 % | 0.111 | Caco-2 | -4.637 |
| MDCK | -4.438 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.624 | PPB | 99.246 |
| VD | 0.741 | Fu | 1.734 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.619 |
| CYP2A6 substrate | 0.4 | CYP2B6 substrate | 0.678 |
| CYP2C19 inhibitor | 0.901 | CYP2C19 substrate | 0.693 |
| CYP2C8 substrate | 0.683 | CYP2C9 inhibitor | 0.879 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.039 |
| CYP2D6 substrate | 0.737 | CYP2E1 substrate | 0.218 |
| CYP3A4 inhibitor | 0.311 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.35 | CL | 5.112 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.017 | Hepatotoxicity | 0.985 |
| Mutagenicity | 0.948 | Rat Oral Acute Toxicity | 0.186 |
| FDAMDD | 0.267 | Skin Sensitization | 0.24 |
| Carcinogenicity | 0.917 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.797 | Respiratory Toxicity | 0.018 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.021 | IGC50 | 4.393 |
| LC50FM | 5.569 | LC50DM | 6.203 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.654 | NR-AR-LBD | 0.592 |
| NR-AhR | 0.895 | NR-Aromatase | 0.193 |
| NR-ER | 0.759 | NR-ER-LBD | 0.604 |
| NR-PPAR-gamma | 0.91 | SR-ARE | 0.923 |
| SR-ATAD5 | 0.858 | SR-HSE | 0.817 |
| SR-MMP | 0.928 | SR-p53 | 0.884 |
Similar covalent drugs
No similar covalent drugs found for this compound.