Compound information
- Natural Products
- ZC1690969
- Molecular Formula
- C14H14N2O3S
- Molecular Weight
- 290.072513308 g/mol
- Structure
-
- IUPAC Name
- ethyl N-(3-carbamoyl-5-phenyl-2-thienyl)carbamate
- InChI
- InChI=1S/C14H14N2O3S/c1-2-19-14(18)16-13-10(12(15)17)8-11(20-13)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,15,17)(H,16,18)
- InChI Key
- HBBNFBGHOORFLJ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O
- Source
- ZINC000002889100
Warheads
- Carbamate
-
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 | 2 |
| Topological Polar Surface Area | 81.42 Å2 | LogP | 3.067 |
| LogS | -4.276 | LogD | 3.038 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.062 | Pgp substrate | 0.032 |
| HIA | 0.969 | F20 % | 0.995 |
| F30 % | 0.861 | Caco-2 | -4.725 |
| MDCK | -4.727 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.427 | PPB | 89.571 |
| VD | 0.821 | Fu | 1.115 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.746 |
| CYP2A6 substrate | 0.65 | CYP2B6 substrate | 0.758 |
| CYP2C19 inhibitor | 0.569 | CYP2C19 substrate | 0.815 |
| CYP2C8 substrate | 0.637 | CYP2C9 inhibitor | 0.494 |
| CYP2C9 substrate | 0.709 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.102 | CYP2E1 substrate | 0.869 |
| CYP3A4 inhibitor | 0.151 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.179 | CL | 3.555 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.055 | Hepatotoxicity | 0.866 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.076 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.013 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.089 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.439 | IGC50 | 3.666 |
| LC50FM | 5.233 | LC50DM | 3.197 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.757 | NR-AR-LBD | 0.379 |
| NR-AhR | 0.961 | NR-Aromatase | 0.06 |
| NR-ER | 0.776 | NR-ER-LBD | 0.504 |
| NR-PPAR-gamma | 0.884 | SR-ARE | 0.906 |
| SR-ATAD5 | 0.874 | SR-HSE | 0.442 |
| SR-MMP | 0.69 | SR-p53 | 0.795 |
Similar covalent drugs
No similar covalent drugs found for this compound.