Compound information
- Natural Products
- ZC468151
- Molecular Formula
- C13H19N3O3S
- Molecular Weight
- 297.114712468 g/mol
- Structure
-
- IUPAC Name
- N-[2-(dimethylamino)-6-(dimethylsulfamoyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C13H19N3O3S/c1-6-12(17)14-13-10(15(2)3)8-7-9-11(13)20(18,19)16(4)5/h6-9H,1H2,2-5H3,(H,14,17)
- InChI Key
- CAFXEMGVLVRUCB-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1c(N(C)C)cccc1S(=O)(=O)N(C)C
- Source
- ZINC001775997210
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 1.067 |
| LogS | -3.288 | LogD | 1.354 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.99 |
| HIA | 0.959 | F20 % | 0.988 |
| F30 % | 0.69 | Caco-2 | -4.845 |
| MDCK | -4.943 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 91.44 |
| VD | 1.222 | Fu | 0.837 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.601 |
| CYP2A6 substrate | 0.676 | CYP2B6 substrate | 0.615 |
| CYP2C19 inhibitor | 0.44 | CYP2C19 substrate | 0.913 |
| CYP2C8 substrate | 0.852 | CYP2C9 inhibitor | 0.017 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.971 |
| CYP3A4 inhibitor | 0.066 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.423 | CL | 9.084 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.085 | Hepatotoxicity | 0.744 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.444 |
| FDAMDD | 0.182 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.028 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.578 | Respiratory Toxicity | 0.71 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.663 | IGC50 | 2.346 |
| LC50FM | 3.914 | LC50DM | 3.187 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.151 | NR-AR-LBD | 0.335 |
| NR-AhR | 0.092 | NR-Aromatase | 0.144 |
| NR-ER | 0.237 | NR-ER-LBD | 0.41 |
| NR-PPAR-gamma | 0.821 | SR-ARE | 0.829 |
| SR-ATAD5 | 0.495 | SR-HSE | 0.172 |
| SR-MMP | 0.091 | SR-p53 | 0.591 |
Similar covalent drugs
No similar covalent drugs found for this compound.