Compound information
- Natural Products
- ZC2160048
- Molecular Formula
- C12H12BrNO
- Molecular Weight
- 265.010226104 g/mol
- Structure
-
- IUPAC Name
- (2E,4E)-N-(2-bromophenyl)hexa-2,4-dienamide
- InChI
- InChI=1S/C12H12BrNO/c1-2-3-4-9-12(15)14-11-8-6-5-7-10(11)13/h2-9H,1H3,(H,14,15)/b3-2+,9-4+
- InChI Key
- LTYNBZWROKSWQM-DSXPNFDZSA-N
- SMILES
- C/C=C/C=C/C(=O)Nc1ccccc1Br
- Source
- ZINC000003085971
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.341 |
| LogS | -4.024 | LogD | 3.5 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.025 | Pgp substrate | 0.984 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.953 | Caco-2 | -4.602 |
| MDCK | -4.649 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.044 | PPB | 95.143 |
| VD | 0.249 | Fu | 1.295 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.065 | CYP1A2 substrate | 0.728 |
| CYP2A6 substrate | 0.721 | CYP2B6 substrate | 0.576 |
| CYP2C19 inhibitor | 0.067 | CYP2C19 substrate | 0.682 |
| CYP2C8 substrate | 0.75 | CYP2C9 inhibitor | 0.021 |
| CYP2C9 substrate | 0.151 | CYP2D6 inhibitor | 0.557 |
| CYP2D6 substrate | 0.635 | CYP2E1 substrate | 0.88 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.714 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.708 | CL | 4.337 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.968 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.204 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.023 | Eye Corrosion | 0.013 |
| Eye Irritation | 0.78 | Respiratory Toxicity | 0.811 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.62 | IGC50 | 3.539 |
| LC50FM | 4.593 | LC50DM | 5.078 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.094 | NR-AR-LBD | 0.237 |
| NR-AhR | 0.021 | NR-Aromatase | 0.085 |
| NR-ER | 0.3 | NR-ER-LBD | 0.439 |
| NR-PPAR-gamma | 0.596 | SR-ARE | 0.865 |
| SR-ATAD5 | 0.497 | SR-HSE | 0.507 |
| SR-MMP | 0.049 | SR-p53 | 0.229 |
Similar covalent drugs
No similar covalent drugs found for this compound.