Compound information
- Natural Products
- ZC764359
- Molecular Formula
- C12H11NO2
- Molecular Weight
- 201.078978592 g/mol
- Structure
-
- IUPAC Name
- 3-(3-oxopentanoyl)benzonitrile
- InChI
- InChI=1S/C12H11NO2/c1-2-11(14)7-12(15)10-5-3-4-9(6-10)8-13/h3-6H,2,7H2,1H3
- InChI Key
- WIYPLPZEPWZEKF-UHFFFAOYSA-N
- SMILES
- CCC(=O)CC(=O)c1cccc(C#N)c1
- Source
- ZINC000070092537
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 57.93 Å2 | LogP | 1.437 |
| LogS | -2.752 | LogD | 1.032 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.103 | Pgp substrate | 0.002 |
| HIA | 0.969 | F20 % | 0.99 |
| F30 % | 0.949 | Caco-2 | -4.35 |
| MDCK | -4.735 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.959 | PPB | 32.705 |
| VD | 0.652 | Fu | 0.179 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.927 | CYP1A2 substrate | 0.544 |
| CYP2A6 substrate | 0.649 | CYP2B6 substrate | 0.809 |
| CYP2C19 inhibitor | 0.5 | CYP2C19 substrate | 0.837 |
| CYP2C8 substrate | 0.611 | CYP2C9 inhibitor | 0.108 |
| CYP2C9 substrate | 0.02 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.212 | CYP2E1 substrate | 0.21 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.345 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.949 | CL | 9.163 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.034 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.172 | Rat Oral Acute Toxicity | 0.421 |
| FDAMDD | 0.721 | Skin Sensitization | 0.97 |
| Carcinogenicity | 0.114 | Eye Corrosion | 0.043 |
| Eye Irritation | 0.93 | Respiratory Toxicity | 0.127 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.319 | IGC50 | 3.503 |
| LC50FM | 4.088 | LC50DM | 3.631 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.445 | NR-AR-LBD | 0.489 |
| NR-AhR | 0.007 | NR-Aromatase | 0.037 |
| NR-ER | 0.294 | NR-ER-LBD | 0.294 |
| NR-PPAR-gamma | 0.744 | SR-ARE | 0.022 |
| SR-ATAD5 | 0.557 | SR-HSE | 0.055 |
| SR-MMP | 0.038 | SR-p53 | 0.086 |
Similar covalent drugs
No similar covalent drugs found for this compound.