Compound information
- Natural Products
- ZC166833
- Molecular Formula
- C9H7NO
- Molecular Weight
- 145.052763844 g/mol
- Structure
-
- IUPAC Name
- 2-(3-formylphenyl)acetonitrile
- InChI
- InChI=1S/C9H7NO/c10-5-4-8-2-1-3-9(6-8)7-11/h1-3,6-7H,4H2
- InChI Key
- BXYYEALGBJSZNM-UHFFFAOYSA-N
- SMILES
- N#CCc1cccc(C=O)c1
- Source
- ZINC000048007982
Warheads
- Nitrile
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.86 Å2 | LogP | 1.141 |
| LogS | -2.151 | LogD | 1.105 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.065 | Pgp substrate | 0.38 |
| HIA | 0.96 | F20 % | 0.964 |
| F30 % | 0.929 | Caco-2 | -4.395 |
| MDCK | -4.639 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.993 | PPB | 79.592 |
| VD | 0.812 | Fu | 0.409 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.783 |
| CYP2A6 substrate | 0.82 | CYP2B6 substrate | 0.81 |
| CYP2C19 inhibitor | 0.574 | CYP2C19 substrate | 0.768 |
| CYP2C8 substrate | 0.731 | CYP2C9 inhibitor | 0.064 |
| CYP2C9 substrate | 0.009 | CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.795 | CYP2E1 substrate | 0.925 |
| CYP3A4 inhibitor | 0.039 | CYP3A4 substrate | 0.19 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.765 | CL | 9.24 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.372 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.033 |
| FDAMDD | 0.552 | Skin Sensitization | 0.138 |
| Carcinogenicity | 0.071 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.985 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.261 | IGC50 | 2.989 |
| LC50FM | 3.826 | LC50DM | 3.47 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.075 | NR-AR-LBD | 0.202 |
| NR-AhR | 0.004 | NR-Aromatase | 0.038 |
| NR-ER | 0.182 | NR-ER-LBD | 0.292 |
| NR-PPAR-gamma | 0.228 | SR-ARE | 0.02 |
| SR-ATAD5 | 0.511 | SR-HSE | 0.058 |
| SR-MMP | 0.005 | SR-p53 | 0.013 |
Similar covalent drugs
No similar covalent drugs found for this compound.