Compound information
- Natural Products
- ZC2119053
- Molecular Formula
- C17H17NO3S
- Molecular Weight
- 315.092914404 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-(cyclopropanecarbonylamino)-5-phenyl-thiophene-3-carboxylate
- InChI
- InChI=1S/C17H17NO3S/c1-2-21-17(20)13-10-14(11-6-4-3-5-7-11)22-16(13)18-15(19)12-8-9-12/h3-7,10,12H,2,8-9H2,1H3,(H,18,19)
- InChI Key
- WBHIOZUCNXKPHA-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C1CC1
- Source
- ZINC000000151402
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.4 Å2 | LogP | 4.182 |
| LogS | -5.567 | LogD | 3.81 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.628 | Pgp substrate | 0.005 |
| HIA | 0.959 | F20 % | 0.988 |
| F30 % | 0.098 | Caco-2 | -4.754 |
| MDCK | -4.581 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.013 | PPB | 89.548 |
| VD | 1.275 | Fu | 1.817 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.591 |
| CYP2A6 substrate | 0.578 | CYP2B6 substrate | 0.771 |
| CYP2C19 inhibitor | 0.956 | CYP2C19 substrate | 0.771 |
| CYP2C8 substrate | 0.562 | CYP2C9 inhibitor | 0.95 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.162 | CYP2E1 substrate | 0.246 |
| CYP3A4 inhibitor | 0.465 | CYP3A4 substrate | 0.895 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.313 | CL | 3.457 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.052 | Hepatotoxicity | 0.389 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.044 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.098 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.029 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.703 | IGC50 | 4.054 |
| LC50FM | 5.261 | LC50DM | 4.3 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.854 | NR-AR-LBD | 0.425 |
| NR-AhR | 0.971 | NR-Aromatase | 0.278 |
| NR-ER | 0.834 | NR-ER-LBD | 0.599 |
| NR-PPAR-gamma | 0.874 | SR-ARE | 0.751 |
| SR-ATAD5 | 0.876 | SR-HSE | 0.562 |
| SR-MMP | 0.832 | SR-p53 | 0.811 |
Similar covalent drugs
No similar covalent drugs found for this compound.