Compound information
- Natural Products
- ZC1668032
- Molecular Formula
- C14H12ClNO3S
- Molecular Weight
- 309.022641924 g/mol
- Structure
-
- IUPAC Name
- methyl 2-[(2-chloroacetyl)amino]-5-phenyl-thiophene-3-carboxylate
- InChI
- InChI=1S/C14H12ClNO3S/c1-19-14(18)10-7-11(9-5-3-2-4-6-9)20-13(10)16-12(17)8-15/h2-7H,8H2,1H3,(H,16,17)
- InChI Key
- AFBVMBQTWCUUHF-UHFFFAOYSA-N
- SMILES
- COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCl
- Source
- ZINC000001465304
Warheads
- Halohydrocarbon
-
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 | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.4 Å2 | LogP | 3.59 |
| LogS | -4.931 | LogD | 3.165 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.843 | Pgp substrate | 0.001 |
| HIA | 0.964 | F20 % | 0.978 |
| F30 % | 0.579 | Caco-2 | -4.722 |
| MDCK | -4.4 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.373 | PPB | 93.646 |
| VD | 1.535 | Fu | 1.635 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.656 |
| CYP2A6 substrate | 0.635 | CYP2B6 substrate | 0.751 |
| CYP2C19 inhibitor | 0.951 | CYP2C19 substrate | 0.845 |
| CYP2C8 substrate | 0.677 | CYP2C9 inhibitor | 0.944 |
| CYP2C9 substrate | 0.085 | CYP2D6 inhibitor | 0.12 |
| CYP2D6 substrate | 0.257 | CYP2E1 substrate | 0.198 |
| CYP3A4 inhibitor | 0.666 | CYP3A4 substrate | 0.92 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.562 | CL | 8.027 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.3 |
| Mutagenicity | 0.037 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.039 | Skin Sensitization | 0.931 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.024 |
| Eye Irritation | 0.014 | Respiratory Toxicity | 0.788 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.321 | IGC50 | 4.153 |
| LC50FM | 5.155 | LC50DM | 4.094 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.734 | NR-AR-LBD | 0.837 |
| NR-AhR | 0.981 | NR-Aromatase | 0.234 |
| NR-ER | 0.802 | NR-ER-LBD | 0.76 |
| NR-PPAR-gamma | 0.973 | SR-ARE | 0.981 |
| SR-ATAD5 | 0.955 | SR-HSE | 0.893 |
| SR-MMP | 0.85 | SR-p53 | 0.948 |
Similar covalent drugs
No similar covalent drugs found for this compound.