Compound information
- Natural Products
- ZC2838634
- Molecular Formula
- C18H21NO4S
- Molecular Weight
- 347.119129152 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-(butoxycarbonylamino)-5-phenyl-thiophene-3-carboxylate
- InChI
- InChI=1S/C18H21NO4S/c1-3-5-11-23-18(21)19-16-14(17(20)22-4-2)12-15(24-16)13-9-7-6-8-10-13/h6-10,12H,3-5,11H2,1-2H3,(H,19,21)
- InChI Key
- DROKXAPMXVXZCA-UHFFFAOYSA-N
- SMILES
- CCCCOC(=O)Nc1sc(-c2ccccc2)cc1C(=O)OCC
- Source
- ZINC000001770699
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.63 Å2 | LogP | 5.007 |
| LogS | -6.011 | LogD | 4.042 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.919 | Pgp substrate | 0.02 |
| HIA | 0.963 | F20 % | 0.721 |
| F30 % | 0.005 | Caco-2 | -4.762 |
| MDCK | -4.585 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 99.164 |
| VD | 1.437 | Fu | 1.652 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.71 |
| CYP2A6 substrate | 0.707 | CYP2B6 substrate | 0.799 |
| CYP2C19 inhibitor | 0.957 | CYP2C19 substrate | 0.801 |
| CYP2C8 substrate | 0.603 | CYP2C9 inhibitor | 0.855 |
| CYP2C9 substrate | 0.861 | CYP2D6 inhibitor | 0.373 |
| CYP2D6 substrate | 0.344 | CYP2E1 substrate | 0.391 |
| CYP3A4 inhibitor | 0.719 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.538 | CL | 6.538 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.152 | Hepatotoxicity | 0.775 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.057 | Skin Sensitization | 0.017 |
| Carcinogenicity | 0.221 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.031 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.151 | IGC50 | 4.723 |
| LC50FM | 5.601 | LC50DM | 5.1 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.845 | NR-AR-LBD | 0.368 |
| NR-AhR | 0.976 | NR-Aromatase | 0.16 |
| NR-ER | 0.848 | NR-ER-LBD | 0.572 |
| NR-PPAR-gamma | 0.873 | SR-ARE | 0.851 |
| SR-ATAD5 | 0.883 | SR-HSE | 0.629 |
| SR-MMP | 0.893 | SR-p53 | 0.812 |
Similar covalent drugs
No similar covalent drugs found for this compound.