Compound information
- Natural Products
- ZC2079662
- Molecular Formula
- C15H14ClNO3S
- Molecular Weight
- 323.038291988 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-[(2-chloroacetyl)amino]-5-phenyl-thiophene-3-carboxylate
- InChI
- InChI=1S/C15H14ClNO3S/c1-2-20-15(19)11-8-12(10-6-4-3-5-7-10)21-14(11)17-13(18)9-16/h3-8H,2,9H2,1H3,(H,17,18)
- InChI Key
- XHFJPAMUWIGAKH-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCl
- Source
- ZINC000001465754
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.4 Å2 | LogP | 3.904 |
| LogS | -5.221 | LogD | 3.469 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.974 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.904 |
| F30 % | 0.339 | Caco-2 | -4.768 |
| MDCK | -4.528 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.175 | PPB | 93.907 |
| VD | 1.405 | Fu | 1.697 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.7 |
| CYP2A6 substrate | 0.717 | CYP2B6 substrate | 0.799 |
| CYP2C19 inhibitor | 0.957 | CYP2C19 substrate | 0.875 |
| CYP2C8 substrate | 0.663 | CYP2C9 inhibitor | 0.977 |
| CYP2C9 substrate | 0.421 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.126 | CYP2E1 substrate | 0.204 |
| CYP3A4 inhibitor | 0.493 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.557 | CL | 7.785 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.068 | Hepatotoxicity | 0.506 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.031 | Skin Sensitization | 0.824 |
| Carcinogenicity | 0.013 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.033 | Respiratory Toxicity | 0.579 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.365 | IGC50 | 4.243 |
| LC50FM | 5.343 | LC50DM | 4.001 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.706 | NR-AR-LBD | 0.837 |
| NR-AhR | 0.979 | NR-Aromatase | 0.258 |
| NR-ER | 0.788 | NR-ER-LBD | 0.761 |
| NR-PPAR-gamma | 0.974 | SR-ARE | 0.982 |
| SR-ATAD5 | 0.954 | SR-HSE | 0.907 |
| SR-MMP | 0.868 | SR-p53 | 0.949 |
Similar covalent drugs
No similar covalent drugs found for this compound.