Compound information
- Natural Products
- ZC1720688
- Molecular Formula
- C14H13NO4S
- Molecular Weight
- 291.056528896 g/mol
- Structure
-
- IUPAC Name
- methyl 2-(methoxycarbonylamino)-5-phenyl-thiophene-3-carboxylate
- InChI
- InChI=1S/C14H13NO4S/c1-18-13(16)10-8-11(9-6-4-3-5-7-9)20-12(10)15-14(17)19-2/h3-8H,1-2H3,(H,15,17)
- InChI Key
- OWSZRTIRRVINIK-UHFFFAOYSA-N
- SMILES
- COC(=O)Nc1sc(-c2ccccc2)cc1C(=O)OC
- Source
- ZINC000004750228
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.63 Å2 | LogP | 3.62 |
| LogS | -4.692 | LogD | 3.285 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.268 | Pgp substrate | 0.188 |
| HIA | 0.963 | F20 % | 0.972 |
| F30 % | 0.051 | Caco-2 | -4.771 |
| MDCK | -4.435 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.156 | PPB | 94.139 |
| VD | 0.928 | Fu | 1.402 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.603 |
| CYP2A6 substrate | 0.646 | CYP2B6 substrate | 0.75 |
| CYP2C19 inhibitor | 0.892 | CYP2C19 substrate | 0.848 |
| CYP2C8 substrate | 0.609 | CYP2C9 inhibitor | 0.717 |
| CYP2C9 substrate | 0.074 | CYP2D6 inhibitor | 0.207 |
| CYP2D6 substrate | 0.548 | CYP2E1 substrate | 0.306 |
| CYP3A4 inhibitor | 0.371 | CYP3A4 substrate | 0.892 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.605 | CL | 8.443 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.294 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.089 | Skin Sensitization | 0.123 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.035 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.823 | IGC50 | 3.904 |
| LC50FM | 5.188 | LC50DM | 5.58 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.799 | NR-AR-LBD | 0.411 |
| NR-AhR | 0.983 | NR-Aromatase | 0.1 |
| NR-ER | 0.843 | NR-ER-LBD | 0.548 |
| NR-PPAR-gamma | 0.855 | SR-ARE | 0.787 |
| SR-ATAD5 | 0.894 | SR-HSE | 0.357 |
| SR-MMP | 0.726 | SR-p53 | 0.82 |
Similar covalent drugs
No similar covalent drugs found for this compound.