Compound information
- Natural Products
- ZC166358
- Molecular Formula
- C11H9NO2
- Molecular Weight
- 187.063328528 g/mol
- Structure
-
- IUPAC Name
- 3-(3-oxobutanoyl)benzonitrile
- InChI
- InChI=1S/C11H9NO2/c1-8(13)5-11(14)10-4-2-3-9(6-10)7-12/h2-4,6H,5H2,1H3
- InChI Key
- KASOIVACSDWJAZ-UHFFFAOYSA-N
- SMILES
- CC(=O)CC(=O)c1cccc(C#N)c1
- Source
- ZINC000112043939
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | 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 | 0.989 |
| LogS | -2.376 | LogD | 0.925 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.203 | Pgp substrate | 0.005 |
| HIA | 0.971 | F20 % | 0.991 |
| F30 % | 0.967 | Caco-2 | -4.425 |
| MDCK | -4.643 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.969 | PPB | 53.771 |
| VD | 0.567 | Fu | 0.351 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.934 | CYP1A2 substrate | 0.528 |
| CYP2A6 substrate | 0.678 | CYP2B6 substrate | 0.79 |
| CYP2C19 inhibitor | 0.36 | CYP2C19 substrate | 0.802 |
| CYP2C8 substrate | 0.628 | CYP2C9 inhibitor | 0.081 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.202 | CYP2E1 substrate | 0.423 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.092 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.906 | CL | 8.279 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.109 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.035 | Rat Oral Acute Toxicity | 0.543 |
| FDAMDD | 0.691 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.181 | Eye Corrosion | 0.974 |
| Eye Irritation | 0.959 | Respiratory Toxicity | 0.111 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.502 | IGC50 | 3.297 |
| LC50FM | 4.346 | LC50DM | 3.28 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.332 | NR-AR-LBD | 0.264 |
| NR-AhR | 0.006 | NR-Aromatase | 0.035 |
| NR-ER | 0.233 | NR-ER-LBD | 0.286 |
| NR-PPAR-gamma | 0.467 | SR-ARE | 0.024 |
| SR-ATAD5 | 0.438 | SR-HSE | 0.05 |
| SR-MMP | 0.01 | SR-p53 | 0.021 |
Similar covalent drugs
No similar covalent drugs found for this compound.