Compound information
- Natural Products
- ZC56314
- Molecular Formula
- C9H5NO2
- Molecular Weight
- 159.0320284 g/mol
- Structure
-
- IUPAC Name
- 4-oxaldehydoylbenzonitrile
- InChI
- InChI=1S/C9H5NO2/c10-5-7-1-3-8(4-2-7)9(12)6-11/h1-4,6H
- InChI Key
- YFRPJYGYHJNAKA-UHFFFAOYSA-N
- SMILES
- N#Cc1ccc(C(=O)C=O)cc1
- Source
- ZINC000002524867
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 57.93 Å2 | LogP | 0.98 |
| LogS | -1.909 | LogD | 0.735 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.001 |
| HIA | 0.957 | F20 % | 0.992 |
| F30 % | 0.94 | Caco-2 | -4.574 |
| MDCK | -4.662 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.436 | PPB | 66.687 |
| VD | 0.533 | Fu | 0.963 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.206 | CYP1A2 substrate | 0.462 |
| CYP2A6 substrate | 0.681 | CYP2B6 substrate | 0.596 |
| CYP2C19 inhibitor | 0.067 | CYP2C19 substrate | 0.57 |
| CYP2C8 substrate | 0.462 | CYP2C9 inhibitor | 0.044 |
| CYP2C9 substrate | 0.01 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.119 | CYP2E1 substrate | 0.798 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.145 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.74 | CL | 6.624 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.081 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.847 | Rat Oral Acute Toxicity | 0.046 |
| FDAMDD | 0.634 | Skin Sensitization | 0.924 |
| Carcinogenicity | 0.308 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.983 | Respiratory Toxicity | 0.105 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.394 | IGC50 | 3.991 |
| LC50FM | 4.599 | LC50DM | 3.668 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.348 | NR-AR-LBD | 0.369 |
| NR-AhR | 0.006 | NR-Aromatase | 0.033 |
| NR-ER | 0.345 | NR-ER-LBD | 0.573 |
| NR-PPAR-gamma | 0.829 | SR-ARE | 0.07 |
| SR-ATAD5 | 0.673 | SR-HSE | 0.097 |
| SR-MMP | 0.083 | SR-p53 | 0.86 |
Similar covalent drugs
No similar covalent drugs found for this compound.