Compound information
- Natural Products
- ZC2555982
- Molecular Formula
- C15H13Cl2NO3S
- Molecular Weight
- 356.999319636 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-[(2,2-dichloroacetyl)amino]-5-phenyl-thiophene-3-carboxylate
- InChI
- InChI=1S/C15H13Cl2NO3S/c1-2-21-15(20)10-8-11(9-6-4-3-5-7-9)22-14(10)18-13(19)12(16)17/h3-8,12H,2H2,1H3,(H,18,19)
- InChI Key
- NFQPOXZSVMYBLI-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(Cl)Cl
- Source
- ZINC000000942095
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.4 Å2 | LogP | 4.394 |
| LogS | -5.573 | LogD | 3.57 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.354 | Pgp substrate | 0.001 |
| HIA | 0.964 | F20 % | 0.946 |
| F30 % | 0.59 | Caco-2 | -4.764 |
| MDCK | -4.56 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.048 | PPB | 95.801 |
| VD | 1.014 | Fu | 1.962 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.682 |
| CYP2A6 substrate | 0.74 | CYP2B6 substrate | 0.803 |
| CYP2C19 inhibitor | 0.984 | CYP2C19 substrate | 0.875 |
| CYP2C8 substrate | 0.604 | CYP2C9 inhibitor | 0.985 |
| CYP2C9 substrate | 0.537 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.062 | CYP2E1 substrate | 0.233 |
| CYP3A4 inhibitor | 0.32 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.463 | CL | 5.128 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.241 | Hepatotoxicity | 0.598 |
| Mutagenicity | 0.059 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.013 | Skin Sensitization | 0.023 |
| Carcinogenicity | 0.038 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.026 | Respiratory Toxicity | 0.543 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.78 | IGC50 | 4.4 |
| LC50FM | 5.749 | LC50DM | 4.341 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.728 | NR-AR-LBD | 0.506 |
| NR-AhR | 0.979 | NR-Aromatase | 0.6 |
| NR-ER | 0.798 | NR-ER-LBD | 0.667 |
| NR-PPAR-gamma | 0.938 | SR-ARE | 0.951 |
| SR-ATAD5 | 0.91 | SR-HSE | 0.715 |
| SR-MMP | 0.928 | SR-p53 | 0.918 |
Similar covalent drugs
No similar covalent drugs found for this compound.