Compound information
- Natural Products
- ZC1825160
- Molecular Formula
- C15H12BrNO3S
- Molecular Weight
- 364.972126344 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-bromophenyl)sulfonylphenyl]prop-2-enamide
- InChI
- InChI=1S/C15H12BrNO3S/c1-2-15(18)17-12-5-9-14(10-6-12)21(19,20)13-7-3-11(16)4-8-13/h2-10H,1H2,(H,17,18)
- InChI Key
- OYLVUTPJIQXNRB-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1
- Source
- ZINC001875375049
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 63.24 Å2 | LogP | 3.428 |
| LogS | -5.148 | LogD | 3.147 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.225 | Pgp substrate | 0.968 |
| HIA | 0.971 | F20 % | 0.993 |
| F30 % | 0.965 | Caco-2 | -4.643 |
| MDCK | -4.816 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.169 | PPB | 97.428 |
| VD | 0.61 | Fu | 2.361 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.043 | CYP1A2 substrate | 0.701 |
| CYP2A6 substrate | 0.447 | CYP2B6 substrate | 0.459 |
| CYP2C19 inhibitor | 0.752 | CYP2C19 substrate | 0.953 |
| CYP2C8 substrate | 0.949 | CYP2C9 inhibitor | 0.38 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.077 |
| CYP2D6 substrate | 0.967 | CYP2E1 substrate | 0.975 |
| CYP3A4 inhibitor | 0.029 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.043 | CL | 0.504 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.143 |
| FDAMDD | 0.126 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.139 | Eye Corrosion | 0.121 |
| Eye Irritation | 0.772 | Respiratory Toxicity | 0.006 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.806 | IGC50 | 4.522 |
| LC50FM | 4.299 | LC50DM | 4.555 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.143 | NR-AR-LBD | 0.299 |
| NR-AhR | 0.173 | NR-Aromatase | 0.291 |
| NR-ER | 0.27 | NR-ER-LBD | 0.348 |
| NR-PPAR-gamma | 0.681 | SR-ARE | 0.53 |
| SR-ATAD5 | 0.252 | SR-HSE | 0.032 |
| SR-MMP | 0.912 | SR-p53 | 0.064 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.