Compound information
- Natural Products
- ZC3108071
- Molecular Formula
- C20H18N2O3S
- Molecular Weight
- 366.103813436 g/mol
- Structure
-
- IUPAC Name
- ethyl 5-phenyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate
- InChI
- InChI=1S/C20H18N2O3S/c1-2-25-19(23)16-13-17(14-9-5-3-6-10-14)26-18(16)22-20(24)21-15-11-7-4-8-12-15/h3-13H,2H2,1H3,(H2,21,22,24)
- InChI Key
- RKPRAOXHFXGIEW-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Nc1ccccc1
- Source
- ZINC000001036443
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 4.901 |
| LogS | -6.07 | LogD | 4.037 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.789 | Pgp substrate | 0.017 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.041 | Caco-2 | -5.169 |
| MDCK | -4.545 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 100.106 |
| VD | 0.581 | Fu | 2.192 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.799 |
| CYP2A6 substrate | 0.496 | CYP2B6 substrate | 0.72 |
| CYP2C19 inhibitor | 0.949 | CYP2C19 substrate | 0.846 |
| CYP2C8 substrate | 0.74 | CYP2C9 inhibitor | 0.945 |
| CYP2C9 substrate | 0.944 | CYP2D6 inhibitor | 0.411 |
| CYP2D6 substrate | 0.534 | CYP2E1 substrate | 0.468 |
| CYP3A4 inhibitor | 0.243 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.562 | CL | 6.562 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.826 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.086 | Skin Sensitization | 0.975 |
| Carcinogenicity | 0.056 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.04 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.897 | IGC50 | 4.335 |
| LC50FM | 5.586 | LC50DM | 4.511 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.78 | NR-AR-LBD | 0.287 |
| NR-AhR | 0.984 | NR-Aromatase | 0.054 |
| NR-ER | 0.854 | NR-ER-LBD | 0.624 |
| NR-PPAR-gamma | 0.754 | SR-ARE | 0.878 |
| SR-ATAD5 | 0.83 | SR-HSE | 0.153 |
| SR-MMP | 0.937 | SR-p53 | 0.802 |
Similar covalent drugs
No similar covalent drugs found for this compound.