Compound information
- Natural Products
- ZC105276
- Molecular Formula
- C12H16N2O3S
- Molecular Weight
- 268.088163372 g/mol
- Structure
-
- IUPAC Name
- N-[[4-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C12H16N2O3S/c1-4-12(15)13-9-10-5-7-11(8-6-10)18(16,17)14(2)3/h4-8H,1,9H2,2-3H3,(H,13,15)
- InChI Key
- ZJPPZHIYRSROKK-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1
- Source
- ZINC000113832380
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.48 Å2 | LogP | 0.808 |
| LogS | -3.172 | LogD | 1.276 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.997 |
| HIA | 0.959 | F20 % | 0.994 |
| F30 % | 0.386 | Caco-2 | -4.665 |
| MDCK | -4.581 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.011 | PPB | 96.952 |
| VD | 0.815 | Fu | 0.841 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.627 |
| CYP2A6 substrate | 0.356 | CYP2B6 substrate | 0.497 |
| CYP2C19 inhibitor | 0.069 | CYP2C19 substrate | 0.885 |
| CYP2C8 substrate | 0.852 | CYP2C9 inhibitor | 0.048 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.874 |
| CYP3A4 inhibitor | 0.032 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.238 | CL | 7.498 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.144 | Hepatotoxicity | 0.546 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.12 |
| FDAMDD | 0.247 | Skin Sensitization | 0.981 |
| Carcinogenicity | 0.286 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.807 | Respiratory Toxicity | 0.087 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.012 | IGC50 | 2.604 |
| LC50FM | 3.404 | LC50DM | 3.488 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.12 | NR-AR-LBD | 0.254 |
| NR-AhR | 0.012 | NR-Aromatase | 0.05 |
| NR-ER | 0.216 | NR-ER-LBD | 0.299 |
| NR-PPAR-gamma | 0.376 | SR-ARE | 0.693 |
| SR-ATAD5 | 0.335 | SR-HSE | 0.111 |
| SR-MMP | 0.016 | SR-p53 | 0.015 |
Similar covalent drugs
No similar covalent drugs found for this compound.