Compound information
- Natural Products
- ZC112602
- Molecular Formula
- C13H16N2O4S
- Molecular Weight
- 296.083077992 g/mol
- Structure
-
- IUPAC Name
- N-(3-morpholinosulfonylphenyl)prop-2-enamide
- InChI
- InChI=1S/C13H16N2O4S/c1-2-13(16)14-11-4-3-5-12(10-11)20(17,18)15-6-8-19-9-7-15/h2-5,10H,1,6-9H2,(H,14,16)
- InChI Key
- ZETFJKJOGDXYHH-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
- Source
- ZINC000036334929
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | 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 | 0.958 |
| LogS | -2.717 | LogD | 1.322 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.156 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.597 | Caco-2 | -4.509 |
| MDCK | -4.831 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.08 | PPB | 87.165 |
| VD | 0.734 | Fu | 0.831 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.045 | CYP1A2 substrate | 0.622 |
| CYP2A6 substrate | 0.688 | CYP2B6 substrate | 0.614 |
| CYP2C19 inhibitor | 0.351 | CYP2C19 substrate | 0.913 |
| CYP2C8 substrate | 0.646 | CYP2C9 inhibitor | 0.124 |
| CYP2C9 substrate | 0.03 | CYP2D6 inhibitor | 0.037 |
| CYP2D6 substrate | 0.787 | CYP2E1 substrate | 0.544 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.957 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.21 | CL | 5.447 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.844 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.064 |
| FDAMDD | 0.192 | Skin Sensitization | 0.097 |
| Carcinogenicity | 0.94 | Eye Corrosion | 0.039 |
| Eye Irritation | 0.475 | Respiratory Toxicity | 0.028 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.656 | IGC50 | 2.23 |
| LC50FM | 2.74 | LC50DM | 4.07 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.141 | NR-AR-LBD | 0.33 |
| NR-AhR | 0.033 | NR-Aromatase | 0.133 |
| NR-ER | 0.351 | NR-ER-LBD | 0.413 |
| NR-PPAR-gamma | 0.38 | SR-ARE | 0.904 |
| SR-ATAD5 | 0.391 | SR-HSE | 0.065 |
| SR-MMP | 0.052 | SR-p53 | 0.048 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.