Compound information
- Natural Products
- ZC1629192
- Molecular Formula
- C14H14N2O
- Molecular Weight
- 226.110613068 g/mol
- Structure
-
- IUPAC Name
- 3-(6-cyanohexanoyl)benzonitrile
- InChI
- InChI=1S/C14H14N2O/c15-9-4-2-1-3-8-14(17)13-7-5-6-12(10-13)11-16/h5-7,10H,1-4,8H2
- InChI Key
- BPYXJNNUPNNILR-UHFFFAOYSA-N
- SMILES
- N#CCCCCCC(=O)c1cccc(C#N)c1
- Source
- ZINC000002392802
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 64.65 Å2 | LogP | 2.019 |
| LogS | -3.03 | LogD | 2.073 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.17 | Pgp substrate | 0.987 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.964 | Caco-2 | -4.314 |
| MDCK | -4.576 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 52.308 |
| VD | 0.5 | Fu | 0.812 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.955 | CYP1A2 substrate | 0.587 |
| CYP2A6 substrate | 0.669 | CYP2B6 substrate | 0.747 |
| CYP2C19 inhibitor | 0.418 | CYP2C19 substrate | 0.665 |
| CYP2C8 substrate | 0.523 | CYP2C9 inhibitor | 0.143 |
| CYP2C9 substrate | 0.007 | CYP2D6 inhibitor | 0.105 |
| CYP2D6 substrate | 0.221 | CYP2E1 substrate | 0.922 |
| CYP3A4 inhibitor | 0.321 | CYP3A4 substrate | 0.472 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.905 | CL | 8.049 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.514 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.345 |
| FDAMDD | 0.844 | Skin Sensitization | 0.948 |
| Carcinogenicity | 0.02 | Eye Corrosion | 0.038 |
| Eye Irritation | 0.981 | Respiratory Toxicity | 0.521 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.33 | IGC50 | 3.425 |
| LC50FM | 4.107 | LC50DM | 3.815 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.35 | NR-AR-LBD | 0.247 |
| NR-AhR | 0.006 | NR-Aromatase | 0.067 |
| NR-ER | 0.196 | NR-ER-LBD | 0.382 |
| NR-PPAR-gamma | 0.408 | SR-ARE | 0.019 |
| SR-ATAD5 | 0.58 | SR-HSE | 0.127 |
| SR-MMP | 0.007 | SR-p53 | 0.258 |
Similar covalent drugs
No similar covalent drugs found for this compound.