Compound information
- Natural Products
- ZC467731
- Molecular Formula
- C12H16N2O3S
- Molecular Weight
- 268.088163372 g/mol
- Structure
-
- IUPAC Name
- N-[4-(dimethylsulfamoyl)-3-methyl-phenyl]prop-2-enamide
- InChI
- InChI=1S/C12H16N2O3S/c1-5-12(15)13-10-6-7-11(9(2)8-10)18(16,17)14(3)4/h5-8H,1H2,2-4H3,(H,13,15)
- InChI Key
- YORJXEGKRFMRPH-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(S(=O)(=O)N(C)C)c(C)c1
- Source
- ZINC001776003575
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.48 Å2 | LogP | 1.601 |
| LogS | -3.313 | LogD | 1.961 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.99 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.741 | Caco-2 | -4.747 |
| MDCK | -4.689 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.021 | PPB | 99.443 |
| VD | 0.804 | Fu | 1.052 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.022 | CYP1A2 substrate | 0.748 |
| CYP2A6 substrate | 0.77 | CYP2B6 substrate | 0.664 |
| CYP2C19 inhibitor | 0.231 | CYP2C19 substrate | 0.88 |
| CYP2C8 substrate | 0.862 | CYP2C9 inhibitor | 0.029 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.991 |
| CYP3A4 inhibitor | 0.033 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.252 | CL | 10.358 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.045 | Hepatotoxicity | 0.823 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.053 |
| FDAMDD | 0.276 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.579 | Eye Corrosion | 0.013 |
| Eye Irritation | 0.673 | Respiratory Toxicity | 0.499 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.735 | IGC50 | 3.007 |
| LC50FM | 4.199 | LC50DM | 3.557 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.143 | NR-AR-LBD | 0.322 |
| NR-AhR | 0.239 | NR-Aromatase | 0.279 |
| NR-ER | 0.304 | NR-ER-LBD | 0.372 |
| NR-PPAR-gamma | 0.69 | SR-ARE | 0.876 |
| SR-ATAD5 | 0.425 | SR-HSE | 0.241 |
| SR-MMP | 0.137 | SR-p53 | 0.482 |
Similar covalent drugs
No similar covalent drugs found for this compound.