Compound information
- Natural Products
- ZC2377548
- Molecular Formula
- C15H12BrNO2
- Molecular Weight
- 317.005140724 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-bromophenoxy)phenyl]prop-2-enamide
- InChI
- InChI=1S/C15H12BrNO2/c1-2-15(18)17-12-5-9-14(10-6-12)19-13-7-3-11(16)4-8-13/h2-10H,1H2,(H,17,18)
- InChI Key
- ZBFWBFGKVDLEDC-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1
- Source
- ZINC001346091657
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 | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 4.302 |
| LogS | -5.465 | LogD | 3.682 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.056 | Pgp substrate | 0.731 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.571 | Caco-2 | -4.761 |
| MDCK | -4.847 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.778 | PPB | 99.109 |
| VD | 0.463 | Fu | 2.077 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.983 | CYP1A2 substrate | 0.773 |
| CYP2A6 substrate | 0.672 | CYP2B6 substrate | 0.548 |
| CYP2C19 inhibitor | 0.803 | CYP2C19 substrate | 0.883 |
| CYP2C8 substrate | 0.873 | CYP2C9 inhibitor | 0.48 |
| CYP2C9 substrate | 0.957 | CYP2D6 inhibitor | 0.433 |
| CYP2D6 substrate | 0.902 | CYP2E1 substrate | 0.863 |
| CYP3A4 inhibitor | 0.072 | CYP3A4 substrate | 0.817 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.358 | CL | 6.794 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.431 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.278 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.734 | Skin Sensitization | 0.855 |
| Carcinogenicity | 0.386 | Eye Corrosion | 0.046 |
| Eye Irritation | 0.886 | Respiratory Toxicity | 0.282 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.515 | IGC50 | 4.698 |
| LC50FM | 6.289 | LC50DM | 6.284 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.229 | NR-AR-LBD | 0.251 |
| NR-AhR | 0.816 | NR-Aromatase | 0.572 |
| NR-ER | 0.821 | NR-ER-LBD | 0.606 |
| NR-PPAR-gamma | 0.873 | SR-ARE | 0.907 |
| SR-ATAD5 | 0.74 | SR-HSE | 0.526 |
| SR-MMP | 0.929 | SR-p53 | 0.838 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.