Compound information
- Natural Products
- ZC57223
- Molecular Formula
- C9H5NO2
- Molecular Weight
- 159.0320284 g/mol
- Structure
-
- IUPAC Name
- 3-oxaldehydoylbenzonitrile
- InChI
- InChI=1S/C9H5NO2/c10-5-7-2-1-3-8(4-7)9(12)6-11/h1-4,6H
- InChI Key
- MIDYVQQFZPPTDV-UHFFFAOYSA-N
- SMILES
- N#Cc1cccc(C(=O)C=O)c1
- Source
- ZINC000014982546
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 | 0.919 |
| LogS | -1.763 | LogD | 0.761 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.001 |
| HIA | 0.958 | F20 % | 0.992 |
| F30 % | 0.939 | Caco-2 | -4.538 |
| MDCK | -4.608 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.561 | PPB | 71.512 |
| VD | 0.476 | Fu | 0.892 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.221 | CYP1A2 substrate | 0.608 |
| CYP2A6 substrate | 0.775 | CYP2B6 substrate | 0.743 |
| CYP2C19 inhibitor | 0.259 | CYP2C19 substrate | 0.575 |
| CYP2C8 substrate | 0.492 | CYP2C9 inhibitor | 0.024 |
| CYP2C9 substrate | 0.008 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.088 | CYP2E1 substrate | 0.94 |
| CYP3A4 inhibitor | 0.04 | CYP3A4 substrate | 0.13 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.821 | CL | 6.33 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.111 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.936 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.671 | Skin Sensitization | 0.963 |
| Carcinogenicity | 0.08 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.983 | Respiratory Toxicity | 0.101 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.41 | IGC50 | 3.974 |
| LC50FM | 4.564 | LC50DM | 3.856 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.363 | NR-AR-LBD | 0.322 |
| NR-AhR | 0.006 | NR-Aromatase | 0.036 |
| NR-ER | 0.249 | NR-ER-LBD | 0.452 |
| NR-PPAR-gamma | 0.791 | SR-ARE | 0.09 |
| SR-ATAD5 | 0.631 | SR-HSE | 0.087 |
| SR-MMP | 0.056 | SR-p53 | 0.845 |
Similar covalent drugs
No similar covalent drugs found for this compound.