Compound information
- Natural Products
- ZC223035
- Molecular Formula
- C15H21N3O4S2
- Molecular Weight
- 371.097348152 g/mol
- Structure
-
- IUPAC Name
- N-[2-[4-[(2,5-dimethyl-3-thienyl)sulfonyl]piperazin-1-yl]-2-oxo-ethyl]prop-2-enamide
- InChI
- InChI=1S/C15H21N3O4S2/c1-4-14(19)16-10-15(20)17-5-7-18(8-6-17)24(21,22)13-9-11(2)23-12(13)3/h4,9H,1,5-8,10H2,2-3H3,(H,16,19)
- InChI Key
- OZPZLYGFMCOISQ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCC(=O)N1CCN(S(=O)(=O)c2cc(C)sc2C)CC1
- Source
- ZINC002325888671
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 86.79 Å2 | LogP | 0.816 |
| LogS | -2.362 | LogD | 1.279 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.998 |
| HIA | 0.974 | F20 % | 0.627 |
| F30 % | 0.068 | Caco-2 | -4.843 |
| MDCK | -4.924 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.921 | PPB | 97.624 |
| VD | 0.946 | Fu | 0.737 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.588 |
| CYP2A6 substrate | 0.51 | CYP2B6 substrate | 0.575 |
| CYP2C19 inhibitor | 0.618 | CYP2C19 substrate | 0.67 |
| CYP2C8 substrate | 0.577 | CYP2C9 inhibitor | 0.029 |
| CYP2C9 substrate | 0.071 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.284 | CYP2E1 substrate | 0.3 |
| CYP3A4 inhibitor | 0.107 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.603 | CL | 4.398 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.952 |
| Mutagenicity | 0.133 | Rat Oral Acute Toxicity | 0.064 |
| FDAMDD | 0.459 | Skin Sensitization | 0.358 |
| Carcinogenicity | 0.283 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.032 | Respiratory Toxicity | 0.053 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.197 | IGC50 | 3.174 |
| LC50FM | -0.748 | LC50DM | 2.96 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.243 | NR-AR-LBD | 0.404 |
| NR-AhR | 0.013 | NR-Aromatase | 0.025 |
| NR-ER | 0.226 | NR-ER-LBD | 0.33 |
| NR-PPAR-gamma | 0.241 | SR-ARE | 0.622 |
| SR-ATAD5 | 0.371 | SR-HSE | 0.07 |
| SR-MMP | 0.01 | SR-p53 | 0.044 |
Similar covalent drugs
No similar covalent drugs found for this compound.