Compound information
- Natural Products
- ZC2044677
- Molecular Formula
- C15H16N2O
- Molecular Weight
- 240.126263132 g/mol
- Structure
-
- IUPAC Name
- 4-(7-cyanoheptanoyl)benzonitrile
- InChI
- InChI=1S/C15H16N2O/c16-11-5-3-1-2-4-6-15(18)14-9-7-13(12-17)8-10-14/h7-10H,1-6H2
- InChI Key
- VKTGAIBPXWVTQT-UHFFFAOYSA-N
- SMILES
- N#CCCCCCCC(=O)c1ccc(C#N)cc1
- Source
- ZINC000002392801
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 64.65 Å2 | LogP | 2.621 |
| LogS | -3.456 | LogD | 2.335 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.15 | Pgp substrate | 0.989 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.919 | Caco-2 | -4.319 |
| MDCK | -4.731 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 67.03 |
| VD | 0.59 | Fu | 0.919 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.928 | CYP1A2 substrate | 0.449 |
| CYP2A6 substrate | 0.717 | CYP2B6 substrate | 0.729 |
| CYP2C19 inhibitor | 0.344 | CYP2C19 substrate | 0.71 |
| CYP2C8 substrate | 0.56 | CYP2C9 inhibitor | 0.359 |
| CYP2C9 substrate | 0.009 | CYP2D6 inhibitor | 0.053 |
| CYP2D6 substrate | 0.281 | CYP2E1 substrate | 0.939 |
| CYP3A4 inhibitor | 0.2 | CYP3A4 substrate | 0.517 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.879 | CL | 8.18 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.678 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.446 |
| FDAMDD | 0.859 | Skin Sensitization | 0.89 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.087 |
| Eye Irritation | 0.981 | Respiratory Toxicity | 0.532 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.365 | IGC50 | 3.734 |
| LC50FM | 4.648 | LC50DM | 3.64 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.321 | NR-AR-LBD | 0.253 |
| NR-AhR | 0.008 | NR-Aromatase | 0.111 |
| NR-ER | 0.242 | NR-ER-LBD | 0.466 |
| NR-PPAR-gamma | 0.504 | SR-ARE | 0.028 |
| SR-ATAD5 | 0.622 | SR-HSE | 0.184 |
| SR-MMP | 0.01 | SR-p53 | 0.454 |
Similar covalent drugs
No similar covalent drugs found for this compound.