Compound information
- Natural Products
- ZC2377343
- Molecular Formula
- C16H17NO4S
- Molecular Weight
- 319.087829024 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-(ethoxycarbonylamino)-5-phenyl-thiophene-3-carboxylate
- InChI
- InChI=1S/C16H17NO4S/c1-3-20-15(18)12-10-13(11-8-6-5-7-9-11)22-14(12)17-16(19)21-4-2/h5-10H,3-4H2,1-2H3,(H,17,19)
- InChI Key
- POLOULHEBXOTJL-UHFFFAOYSA-N
- SMILES
- CCOC(=O)Nc1sc(-c2ccccc2)cc1C(=O)OCC
- Source
- ZINC000000141075
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.63 Å2 | LogP | 4.335 |
| LogS | -5.281 | LogD | 3.778 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.868 | Pgp substrate | 0.004 |
| HIA | 0.959 | F20 % | 0.96 |
| F30 % | 0.042 | Caco-2 | -4.736 |
| MDCK | -4.537 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 95.33 |
| VD | 0.947 | Fu | 1.419 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.74 |
| CYP2A6 substrate | 0.732 | CYP2B6 substrate | 0.822 |
| CYP2C19 inhibitor | 0.935 | CYP2C19 substrate | 0.859 |
| CYP2C8 substrate | 0.646 | CYP2C9 inhibitor | 0.909 |
| CYP2C9 substrate | 0.83 | CYP2D6 inhibitor | 0.122 |
| CYP2D6 substrate | 0.196 | CYP2E1 substrate | 0.321 |
| CYP3A4 inhibitor | 0.478 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.555 | CL | 6.844 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.139 | Hepatotoxicity | 0.717 |
| Mutagenicity | 0.039 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.058 | Skin Sensitization | 0.019 |
| Carcinogenicity | 0.025 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.04 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.925 | IGC50 | 4.162 |
| LC50FM | 5.41 | LC50DM | 4.903 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.794 | NR-AR-LBD | 0.417 |
| NR-AhR | 0.978 | NR-Aromatase | 0.125 |
| NR-ER | 0.824 | NR-ER-LBD | 0.553 |
| NR-PPAR-gamma | 0.865 | SR-ARE | 0.81 |
| SR-ATAD5 | 0.881 | SR-HSE | 0.542 |
| SR-MMP | 0.827 | SR-p53 | 0.815 |
Similar covalent drugs
No similar covalent drugs found for this compound.