Compound information
- Natural Products
- ZC171026
- Molecular Formula
- C10H7NO2
- Molecular Weight
- 173.047678464 g/mol
- Structure
-
- IUPAC Name
- 4-(3-oxopropanoyl)benzonitrile
- InChI
- InChI=1S/C10H7NO2/c11-7-8-1-3-9(4-2-8)10(13)5-6-12/h1-4,6H,5H2
- InChI Key
- GFWHSBLNTOJSLQ-UHFFFAOYSA-N
- SMILES
- N#Cc1ccc(C(=O)CC=O)cc1
- Source
- ZINC000101835519
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 57.93 Å2 | LogP | 0.911 |
| LogS | -2.314 | LogD | 0.666 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.276 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.99 |
| F30 % | 0.965 | Caco-2 | -4.359 |
| MDCK | -4.609 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.765 | PPB | 53.363 |
| VD | 0.972 | Fu | 0.12 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.908 | CYP1A2 substrate | 0.417 |
| CYP2A6 substrate | 0.661 | CYP2B6 substrate | 0.531 |
| CYP2C19 inhibitor | 0.089 | CYP2C19 substrate | 0.632 |
| CYP2C8 substrate | 0.6 | CYP2C9 inhibitor | 0.23 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.232 | CYP2E1 substrate | 0.365 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.049 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.886 | CL | 7.082 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.084 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.714 | Rat Oral Acute Toxicity | 0.41 |
| FDAMDD | 0.614 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.051 | Eye Corrosion | 0.833 |
| Eye Irritation | 0.945 | Respiratory Toxicity | 0.225 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.57 | IGC50 | 3.566 |
| LC50FM | 4.185 | LC50DM | 3.946 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.519 | NR-AR-LBD | 0.333 |
| NR-AhR | 0.009 | NR-Aromatase | 0.039 |
| NR-ER | 0.535 | NR-ER-LBD | 0.336 |
| NR-PPAR-gamma | 0.689 | SR-ARE | 0.028 |
| SR-ATAD5 | 0.686 | SR-HSE | 0.067 |
| SR-MMP | 0.024 | SR-p53 | 0.583 |
Similar covalent drugs
No similar covalent drugs found for this compound.