Compound information
- Natural Products
- ZC685294
- Molecular Formula
- C21H23N3O5S
- Molecular Weight
- 429.135841836 g/mol
- Structure
-
- IUPAC Name
- N-[4-hydroxy-3-[4-(o-tolylsulfonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C21H23N3O5S/c1-3-20(26)22-16-8-9-18(25)17(14-16)21(27)23-10-12-24(13-11-23)30(28,29)19-7-5-4-6-15(19)2/h3-9,14,25H,1,10-13H2,2H3,(H,22,26)
- InChI Key
- BDFFGDFNACAHQI-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(O)c(C(=O)N2CCN(S(=O)(=O)c3ccccc3C)CC2)c1
- Source
- ZINC002325888965
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 107.02 Å2 | LogP | 2.568 |
| LogS | -4.2 | LogD | 2.577 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.006 | Pgp substrate | 0.188 |
| HIA | 0.966 | F20 % | 0.875 |
| F30 % | 0.11 | Caco-2 | -4.916 |
| MDCK | -5.003 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.083 | PPB | 98.234 |
| VD | 0.512 | Fu | 1.64 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.112 | CYP1A2 substrate | 0.572 |
| CYP2A6 substrate | 0.428 | CYP2B6 substrate | 0.563 |
| CYP2C19 inhibitor | 0.249 | CYP2C19 substrate | 0.707 |
| CYP2C8 substrate | 0.734 | CYP2C9 inhibitor | 0.497 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.734 | CYP2E1 substrate | 0.637 |
| CYP3A4 inhibitor | 0.141 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.728 | CL | 0.96 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.049 | Hepatotoxicity | 0.463 |
| Mutagenicity | 0.05 | Rat Oral Acute Toxicity | 0.049 |
| FDAMDD | 0.345 | Skin Sensitization | 0.063 |
| Carcinogenicity | 0.487 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.055 | Respiratory Toxicity | 0.01 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.724 | IGC50 | 3.76 |
| LC50FM | -1.563 | LC50DM | -0.648 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.127 | NR-AR-LBD | 0.452 |
| NR-AhR | 0.226 | NR-Aromatase | 0.069 |
| NR-ER | 0.44 | NR-ER-LBD | 0.528 |
| NR-PPAR-gamma | 0.564 | SR-ARE | 0.88 |
| SR-ATAD5 | 0.456 | SR-HSE | 0.119 |
| SR-MMP | 0.26 | SR-p53 | 0.294 |
Similar covalent drugs
No similar covalent drugs found for this compound.