Compound information
- Natural Products
- ZC730153
- Molecular Formula
- C12H10N2O
- Molecular Weight
- 198.07931294 g/mol
- Structure
-
- IUPAC Name
- 4-(4-cyanobutanoyl)benzonitrile
- InChI
- InChI=1S/C12H10N2O/c13-8-2-1-3-12(15)11-6-4-10(9-14)5-7-11/h4-7H,1-3H2
- InChI Key
- QODAPABTZAYCQC-UHFFFAOYSA-N
- SMILES
- N#CCCCC(=O)c1ccc(C#N)cc1
- Source
- ZINC000002378530
Warheads
- Nitrile
-
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 | 64.65 Å2 | LogP | 1.186 |
| LogS | -2.386 | LogD | 1.223 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.093 | Pgp substrate | 0.995 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.975 | Caco-2 | -4.319 |
| MDCK | -4.732 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 52.78 |
| VD | 0.416 | Fu | 0.614 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.956 | CYP1A2 substrate | 0.507 |
| CYP2A6 substrate | 0.762 | CYP2B6 substrate | 0.682 |
| CYP2C19 inhibitor | 0.128 | CYP2C19 substrate | 0.665 |
| CYP2C8 substrate | 0.582 | CYP2C9 inhibitor | 0.144 |
| CYP2C9 substrate | 0.026 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.518 | CYP2E1 substrate | 0.736 |
| CYP3A4 inhibitor | 0.036 | CYP3A4 substrate | 0.737 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.856 | CL | 8.191 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.498 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.311 |
| FDAMDD | 0.841 | Skin Sensitization | 0.903 |
| Carcinogenicity | 0.069 | Eye Corrosion | 0.127 |
| Eye Irritation | 0.973 | Respiratory Toxicity | 0.634 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.248 | IGC50 | 2.977 |
| LC50FM | 3.522 | LC50DM | 2.977 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.337 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.008 | NR-Aromatase | 0.039 |
| NR-ER | 0.243 | NR-ER-LBD | 0.494 |
| NR-PPAR-gamma | 0.37 | SR-ARE | 0.018 |
| SR-ATAD5 | 0.646 | SR-HSE | 0.102 |
| SR-MMP | 0.007 | SR-p53 | 0.368 |
Similar covalent drugs
No similar covalent drugs found for this compound.