Compound information
- Natural Products
- ZC167843
- Molecular Formula
- C8H5NO
- Molecular Weight
- 131.03711378 g/mol
- Structure
-
- IUPAC Name
- 3-formylbenzonitrile
- InChI
- InChI=1S/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H
- InChI Key
- HGZJJKZPPMFIBU-UHFFFAOYSA-N
- SMILES
- N#Cc1cccc(C=O)c1
- Source
- ZINC000000165270
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.86 Å2 | LogP | 1.201 |
| LogS | -1.931 | LogD | 1.148 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.97 | Caco-2 | -4.419 |
| MDCK | -4.625 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.879 | PPB | 57.657 |
| VD | 0.641 | Fu | 0.449 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.908 | CYP1A2 substrate | 0.683 |
| CYP2A6 substrate | 0.842 | CYP2B6 substrate | 0.776 |
| CYP2C19 inhibitor | 0.433 | CYP2C19 substrate | 0.605 |
| CYP2C8 substrate | 0.584 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.265 | CYP2E1 substrate | 0.993 |
| CYP3A4 inhibitor | 0.049 | CYP3A4 substrate | 0.092 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.842 | CL | 8.105 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.155 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.585 | Skin Sensitization | 0.375 |
| Carcinogenicity | 0.043 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.988 | Respiratory Toxicity | 0.161 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.457 | IGC50 | 2.928 |
| LC50FM | 3.812 | LC50DM | 3.627 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.191 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.006 | NR-Aromatase | 0.044 |
| NR-ER | 0.233 | NR-ER-LBD | 0.325 |
| NR-PPAR-gamma | 0.3 | SR-ARE | 0.026 |
| SR-ATAD5 | 0.523 | SR-HSE | 0.052 |
| SR-MMP | 0.008 | SR-p53 | 0.095 |
Similar covalent drugs
No similar covalent drugs found for this compound.