Compound information
- Natural Products
- ZC151822
- Molecular Formula
- C15H20N2O4S
- Molecular Weight
- 324.11437812 g/mol
- Structure
-
- IUPAC Name
- N-[4-(2-morpholinoethylsulfonyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C15H20N2O4S/c1-2-15(18)16-13-3-5-14(6-4-13)22(19,20)12-9-17-7-10-21-11-8-17/h2-6H,1,7-12H2,(H,16,18)
- InChI Key
- CLICAHHWIQRJIV-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(S(=O)(=O)CCN2CCOCC2)cc1
- Source
- ZINC001775997228
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 0.465 |
| LogS | -1.639 | LogD | 1.052 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 0.984 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.897 | Caco-2 | -4.737 |
| MDCK | -5.627 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.567 | PPB | 61.751 |
| VD | 1.019 | Fu | 0.238 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.594 |
| CYP2A6 substrate | 0.574 | CYP2B6 substrate | 0.608 |
| CYP2C19 inhibitor | 0.041 | CYP2C19 substrate | 0.837 |
| CYP2C8 substrate | 0.713 | CYP2C9 inhibitor | 0.007 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.899 | CYP2E1 substrate | 0.29 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.93 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.119 | CL | 1.861 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.291 | Hepatotoxicity | 0.323 |
| Mutagenicity | 0.095 | Rat Oral Acute Toxicity | 0.052 |
| FDAMDD | 0.157 | Skin Sensitization | 0.137 |
| Carcinogenicity | 0.184 | Eye Corrosion | 0.017 |
| Eye Irritation | 0.165 | Respiratory Toxicity | 0.022 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.323 | IGC50 | 2.23 |
| LC50FM | 2.584 | LC50DM | -0.401 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.181 | NR-AR-LBD | 0.374 |
| NR-AhR | 0.018 | NR-Aromatase | 0.023 |
| NR-ER | 0.319 | NR-ER-LBD | 0.422 |
| NR-PPAR-gamma | 0.451 | SR-ARE | 0.903 |
| SR-ATAD5 | 0.421 | SR-HSE | 0.087 |
| SR-MMP | 0.018 | SR-p53 | 0.053 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.