Compound information
- Natural Products
- ZC639106
- Molecular Formula
- C14H18N2O3S
- Molecular Weight
- 294.103813436 g/mol
- Structure
-
- IUPAC Name
- N-[3-(1-piperidylsulfonyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C14H18N2O3S/c1-2-14(17)15-12-7-6-8-13(11-12)20(18,19)16-9-4-3-5-10-16/h2,6-8,11H,1,3-5,9-10H2,(H,15,17)
- InChI Key
- SXWCYRDGCSCNCJ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
- Source
- ZINC000035160105
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.48 Å2 | LogP | 2.457 |
| LogS | -3.546 | LogD | 2.42 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.503 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.747 | Caco-2 | -4.607 |
| MDCK | -4.843 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.226 | PPB | 90.177 |
| VD | 0.744 | Fu | 0.843 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.074 | CYP1A2 substrate | 0.629 |
| CYP2A6 substrate | 0.614 | CYP2B6 substrate | 0.569 |
| CYP2C19 inhibitor | 0.714 | CYP2C19 substrate | 0.912 |
| CYP2C8 substrate | 0.671 | CYP2C9 inhibitor | 0.149 |
| CYP2C9 substrate | 0.18 | CYP2D6 inhibitor | 0.101 |
| CYP2D6 substrate | 0.839 | CYP2E1 substrate | 0.73 |
| CYP3A4 inhibitor | 0.06 | CYP3A4 substrate | 0.947 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.262 | CL | 6.554 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.033 | Hepatotoxicity | 0.93 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.131 |
| FDAMDD | 0.363 | Skin Sensitization | 0.36 |
| Carcinogenicity | 0.117 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.68 | Respiratory Toxicity | 0.167 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.649 | IGC50 | 3.24 |
| LC50FM | 3.98 | LC50DM | 4.487 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.157 | NR-AR-LBD | 0.296 |
| NR-AhR | 0.041 | NR-Aromatase | 0.465 |
| NR-ER | 0.338 | NR-ER-LBD | 0.404 |
| NR-PPAR-gamma | 0.555 | SR-ARE | 0.898 |
| SR-ATAD5 | 0.402 | SR-HSE | 0.071 |
| SR-MMP | 0.225 | SR-p53 | 0.066 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.