Compound information
- Natural Products
- ZC407251
- Molecular Formula
- C14H18N2O4S
- Molecular Weight
- 310.098728056 g/mol
- Structure
-
- IUPAC Name
- N-(4-methyl-3-morpholinosulfonyl-phenyl)prop-2-enamide
- InChI
- InChI=1S/C14H18N2O4S/c1-3-14(17)15-12-5-4-11(2)13(10-12)21(18,19)16-6-8-20-9-7-16/h3-5,10H,1,6-9H2,2H3,(H,15,17)
- InChI Key
- SNAGGWVQMWYXGJ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
- Source
- ZINC000035160152
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 1.502 |
| LogS | -2.995 | LogD | 1.634 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.813 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.864 | Caco-2 | -4.713 |
| MDCK | -4.748 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.088 | PPB | 91.147 |
| VD | 0.772 | Fu | 1.095 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.226 | CYP1A2 substrate | 0.65 |
| CYP2A6 substrate | 0.7 | CYP2B6 substrate | 0.649 |
| CYP2C19 inhibitor | 0.446 | CYP2C19 substrate | 0.864 |
| CYP2C8 substrate | 0.726 | CYP2C9 inhibitor | 0.196 |
| CYP2C9 substrate | 0.177 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.696 | CYP2E1 substrate | 0.48 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.973 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.19 | CL | 6.669 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.74 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.199 | Skin Sensitization | 0.204 |
| Carcinogenicity | 0.973 | Eye Corrosion | 0.048 |
| Eye Irritation | 0.192 | Respiratory Toxicity | 0.028 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.686 | IGC50 | 2.58 |
| LC50FM | 3.063 | LC50DM | 4.486 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.157 | NR-AR-LBD | 0.4 |
| NR-AhR | 0.059 | NR-Aromatase | 0.294 |
| NR-ER | 0.401 | NR-ER-LBD | 0.419 |
| NR-PPAR-gamma | 0.481 | SR-ARE | 0.878 |
| SR-ATAD5 | 0.416 | SR-HSE | 0.079 |
| SR-MMP | 0.068 | SR-p53 | 0.237 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.