Compound information
- Natural Products
- ZC1629653
- Molecular Formula
- C14H14N2O
- Molecular Weight
- 226.110613068 g/mol
- Structure
-
- IUPAC Name
- 4-(6-cyanohexanoyl)benzonitrile
- InChI
- InChI=1S/C14H14N2O/c15-10-4-2-1-3-5-14(17)13-8-6-12(11-16)7-9-13/h6-9H,1-5H2
- InChI Key
- TUVNSXKUZCLSIB-UHFFFAOYSA-N
- SMILES
- N#CCCCCCC(=O)c1ccc(C#N)cc1
- Source
- ZINC000002392800
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 | 2.07 |
| LogS | -3.106 | LogD | 2.031 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.146 | Pgp substrate | 0.989 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.944 | Caco-2 | -4.319 |
| MDCK | -4.733 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 56.51 |
| VD | 0.53 | Fu | 0.74 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.942 | CYP1A2 substrate | 0.471 |
| CYP2A6 substrate | 0.747 | CYP2B6 substrate | 0.725 |
| CYP2C19 inhibitor | 0.28 | CYP2C19 substrate | 0.706 |
| CYP2C8 substrate | 0.568 | CYP2C9 inhibitor | 0.266 |
| CYP2C9 substrate | 0.012 | CYP2D6 inhibitor | 0.038 |
| CYP2D6 substrate | 0.344 | CYP2E1 substrate | 0.902 |
| CYP3A4 inhibitor | 0.109 | CYP3A4 substrate | 0.638 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.873 | CL | 8.176 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.592 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.406 |
| FDAMDD | 0.848 | Skin Sensitization | 0.903 |
| Carcinogenicity | 0.024 | Eye Corrosion | 0.093 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.526 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.266 | IGC50 | 3.451 |
| LC50FM | 4.249 | LC50DM | 3.372 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.343 | NR-AR-LBD | 0.256 |
| NR-AhR | 0.008 | NR-Aromatase | 0.087 |
| NR-ER | 0.243 | NR-ER-LBD | 0.482 |
| NR-PPAR-gamma | 0.467 | SR-ARE | 0.023 |
| SR-ATAD5 | 0.636 | SR-HSE | 0.147 |
| SR-MMP | 0.009 | SR-p53 | 0.428 |
Similar covalent drugs
No similar covalent drugs found for this compound.