Compound information
- Natural Products
- ZC1653838
- Molecular Formula
- C16H10N2O2S
- Molecular Weight
- 294.04629856 g/mol
- Structure
-
- IUPAC Name
- 3-[(2R)-2-cyano-3-(5-methyl-2-thienyl)-3-oxo-propanoyl]benzonitrile
- InChI
- InChI=1S/C16H10N2O2S/c1-10-5-6-14(21-10)16(20)13(9-18)15(19)12-4-2-3-11(7-12)8-17/h2-7,13H,1H3/t13-/m1/s1
- InChI Key
- CNFVZGSKRYFKRT-CYBMUJFWSA-N
- SMILES
- Cc1ccc(C(=O)[C@H](C#N)C(=O)c2cccc(C#N)c2)s1
- Source
- ZINC000100871596
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 81.72 Å2 | LogP | 2.935 |
| LogS | -5.77 | LogD | 2.206 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.107 | Pgp substrate | 0.004 |
| HIA | 0.981 | F20 % | 0.991 |
| F30 % | 0.857 | Caco-2 | -4.611 |
| MDCK | -4.364 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.146 | PPB | 59.808 |
| VD | 0.653 | Fu | 1.455 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.797 | CYP1A2 substrate | 0.825 |
| CYP2A6 substrate | 0.821 | CYP2B6 substrate | 0.843 |
| CYP2C19 inhibitor | 0.415 | CYP2C19 substrate | 0.959 |
| CYP2C8 substrate | 0.852 | CYP2C9 inhibitor | 0.615 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.139 |
| CYP2D6 substrate | 0.701 | CYP2E1 substrate | 0.598 |
| CYP3A4 inhibitor | 0.612 | CYP3A4 substrate | 0.934 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.757 | CL | 7.221 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.209 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.684 | Rat Oral Acute Toxicity | 0.874 |
| FDAMDD | 0.925 | Skin Sensitization | 0.211 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.044 |
| Eye Irritation | 0.858 | Respiratory Toxicity | 0.973 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.135 | IGC50 | 4.203 |
| LC50FM | 7.146 | LC50DM | 6.645 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.505 | NR-AR-LBD | 0.272 |
| NR-AhR | 0.008 | NR-Aromatase | 0.093 |
| NR-ER | 0.248 | NR-ER-LBD | 0.46 |
| NR-PPAR-gamma | 0.386 | SR-ARE | 0.052 |
| SR-ATAD5 | 0.682 | SR-HSE | 0.103 |
| SR-MMP | 0.135 | SR-p53 | 0.13 |
Similar covalent drugs
No similar covalent drugs found for this compound.