Compound information
- Natural Products
- ZC917194
- Molecular Formula
- C19H12N2O5
- Molecular Weight
- 348.074621484 g/mol
- Structure
-
- IUPAC Name
- [3-(3-cyanobenzoyl)oxy-2-oxo-propyl] 3-cyanobenzoate
- InChI
- InChI=1S/C19H12N2O5/c20-9-13-3-1-5-15(7-13)18(23)25-11-17(22)12-26-19(24)16-6-2-4-14(8-16)10-21/h1-8H,11-12H2
- InChI Key
- RGBSNLHSECRDLZ-UHFFFAOYSA-N
- SMILES
- N#Cc1cccc(C(=O)OCC(=O)COC(=O)c2cccc(C#N)c2)c1
- Source
- ZINC000020863367
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 117.25 Å2 | LogP | 2.42 |
| LogS | -5.068 | LogD | 2.099 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.393 | Pgp substrate | 0.003 |
| HIA | 0.969 | F20 % | 0.513 |
| F30 % | 0.226 | Caco-2 | -4.72 |
| MDCK | -5.063 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.04 | PPB | 63.802 |
| VD | 0.709 | Fu | 1.489 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.649 |
| CYP2A6 substrate | 0.522 | CYP2B6 substrate | 0.732 |
| CYP2C19 inhibitor | 0.864 | CYP2C19 substrate | 0.778 |
| CYP2C8 substrate | 0.668 | CYP2C9 inhibitor | 0.742 |
| CYP2C9 substrate | 0.095 | CYP2D6 inhibitor | 0.367 |
| CYP2D6 substrate | 0.327 | CYP2E1 substrate | 0.319 |
| CYP3A4 inhibitor | 0.845 | CYP3A4 substrate | 0.86 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.946 | CL | 10.384 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.92 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.268 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.935 | Skin Sensitization | 0.049 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.819 | Respiratory Toxicity | 0.004 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.158 | IGC50 | 4.217 |
| LC50FM | 4.553 | LC50DM | 5.245 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.688 | NR-AR-LBD | 0.694 |
| NR-AhR | 0.005 | NR-Aromatase | 0.046 |
| NR-ER | 0.396 | NR-ER-LBD | 0.422 |
| NR-PPAR-gamma | 0.559 | SR-ARE | 0.007 |
| SR-ATAD5 | 0.774 | SR-HSE | 0.084 |
| SR-MMP | 0.016 | SR-p53 | 0.493 |
Similar covalent drugs
No similar covalent drugs found for this compound.