Compound information
- Natural Products
- ZC1667004
- Molecular Formula
- C15H12N2O3S
- Molecular Weight
- 300.056863244 g/mol
- Structure
-
- IUPAC Name
- methyl 2-[(2-cyanoacetyl)amino]-5-phenyl-thiophene-3-carboxylate
- InChI
- InChI=1S/C15H12N2O3S/c1-20-15(19)11-9-12(10-5-3-2-4-6-10)21-14(11)17-13(18)7-8-16/h2-6,9H,7H2,1H3,(H,17,18)
- InChI Key
- INORVDFGOYFVEK-UHFFFAOYSA-N
- SMILES
- COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CC#N
- Source
- ZINC000006626644
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 79.19 Å2 | LogP | 3.163 |
| LogS | -4.707 | LogD | 2.856 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.985 | Pgp substrate | 0.81 |
| HIA | 0.957 | F20 % | 0.135 |
| F30 % | 0.124 | Caco-2 | -4.762 |
| MDCK | -4.517 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.624 | PPB | 87.109 |
| VD | 0.857 | Fu | 1.255 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.652 |
| CYP2A6 substrate | 0.585 | CYP2B6 substrate | 0.763 |
| CYP2C19 inhibitor | 0.861 | CYP2C19 substrate | 0.846 |
| CYP2C8 substrate | 0.717 | CYP2C9 inhibitor | 0.728 |
| CYP2C9 substrate | 0.571 | CYP2D6 inhibitor | 0.091 |
| CYP2D6 substrate | 0.468 | CYP2E1 substrate | 0.163 |
| CYP3A4 inhibitor | 0.73 | CYP3A4 substrate | 0.87 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.679 | CL | 8.973 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.26 | Hepatotoxicity | 0.928 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.282 | Skin Sensitization | 0.831 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.274 | Respiratory Toxicity | 0.896 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.22 | IGC50 | 3.803 |
| LC50FM | 4.487 | LC50DM | 4.27 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.779 | NR-AR-LBD | 0.543 |
| NR-AhR | 0.979 | NR-Aromatase | 0.097 |
| NR-ER | 0.708 | NR-ER-LBD | 0.574 |
| NR-PPAR-gamma | 0.867 | SR-ARE | 0.61 |
| SR-ATAD5 | 0.884 | SR-HSE | 0.331 |
| SR-MMP | 0.381 | SR-p53 | 0.824 |
Similar covalent drugs
No similar covalent drugs found for this compound.