Compound information
- Natural Products
- ZC729954
- Molecular Formula
- C12H10N2O
- Molecular Weight
- 198.07931294 g/mol
- Structure
-
- IUPAC Name
- 3-(4-cyanobutanoyl)benzonitrile
- InChI
- InChI=1S/C12H10N2O/c13-7-2-1-6-12(15)11-5-3-4-10(8-11)9-14/h3-5,8H,1-2,6H2
- InChI Key
- YNEOODHLLFNBGN-UHFFFAOYSA-N
- SMILES
- N#CCCCC(=O)c1cccc(C#N)c1
- Source
- ZINC000002378535
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 | 1.136 |
| LogS | -2.277 | LogD | 1.272 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.148 | Pgp substrate | 0.995 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.977 | Caco-2 | -4.313 |
| MDCK | -4.572 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.983 | PPB | 56.12 |
| VD | 0.438 | Fu | 0.698 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.969 | CYP1A2 substrate | 0.618 |
| CYP2A6 substrate | 0.771 | CYP2B6 substrate | 0.75 |
| CYP2C19 inhibitor | 0.179 | CYP2C19 substrate | 0.661 |
| CYP2C8 substrate | 0.542 | CYP2C9 inhibitor | 0.055 |
| CYP2C9 substrate | 0.013 | CYP2D6 inhibitor | 0.05 |
| CYP2D6 substrate | 0.384 | CYP2E1 substrate | 0.81 |
| CYP3A4 inhibitor | 0.143 | CYP3A4 substrate | 0.56 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.9 | CL | 8.062 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.391 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.285 |
| FDAMDD | 0.82 | Skin Sensitization | 0.953 |
| Carcinogenicity | 0.052 | Eye Corrosion | 0.069 |
| Eye Irritation | 0.978 | Respiratory Toxicity | 0.587 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.264 | IGC50 | 2.931 |
| LC50FM | 3.464 | LC50DM | 3.499 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.35 | NR-AR-LBD | 0.243 |
| NR-AhR | 0.006 | NR-Aromatase | 0.036 |
| NR-ER | 0.202 | NR-ER-LBD | 0.396 |
| NR-PPAR-gamma | 0.308 | SR-ARE | 0.017 |
| SR-ATAD5 | 0.594 | SR-HSE | 0.089 |
| SR-MMP | 0.006 | SR-p53 | 0.194 |
Similar covalent drugs
No similar covalent drugs found for this compound.