Compound information
- Natural Products
- ZC2045086
- Molecular Formula
- C15H16N2O
- Molecular Weight
- 240.126263132 g/mol
- Structure
-
- IUPAC Name
- 3-(7-cyanoheptanoyl)benzonitrile
- InChI
- InChI=1S/C15H16N2O/c16-10-5-3-1-2-4-9-15(18)14-8-6-7-13(11-14)12-17/h6-8,11H,1-5,9H2
- InChI Key
- JWIGARDAYDEYFO-UHFFFAOYSA-N
- SMILES
- N#CCCCCCCC(=O)c1cccc(C#N)c1
- Source
- ZINC000002392804
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 | 2.581 |
| LogS | -3.424 | LogD | 2.357 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.168 | Pgp substrate | 0.987 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.954 | Caco-2 | -4.314 |
| MDCK | -4.575 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 60.24 |
| VD | 0.538 | Fu | 0.987 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.935 | CYP1A2 substrate | 0.545 |
| CYP2A6 substrate | 0.608 | CYP2B6 substrate | 0.739 |
| CYP2C19 inhibitor | 0.517 | CYP2C19 substrate | 0.644 |
| CYP2C8 substrate | 0.522 | CYP2C9 inhibitor | 0.273 |
| CYP2C9 substrate | 0.007 | CYP2D6 inhibitor | 0.139 |
| CYP2D6 substrate | 0.183 | CYP2E1 substrate | 0.947 |
| CYP3A4 inhibitor | 0.496 | CYP3A4 substrate | 0.36 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.911 | CL | 8.051 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.624 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.344 |
| FDAMDD | 0.862 | Skin Sensitization | 0.951 |
| Carcinogenicity | 0.014 | Eye Corrosion | 0.037 |
| Eye Irritation | 0.981 | Respiratory Toxicity | 0.527 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.42 | IGC50 | 3.721 |
| LC50FM | 4.487 | LC50DM | 4.125 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.323 | NR-AR-LBD | 0.24 |
| NR-AhR | 0.006 | NR-Aromatase | 0.086 |
| NR-ER | 0.192 | NR-ER-LBD | 0.374 |
| NR-PPAR-gamma | 0.452 | SR-ARE | 0.023 |
| SR-ATAD5 | 0.566 | SR-HSE | 0.161 |
| SR-MMP | 0.008 | SR-p53 | 0.295 |
Similar covalent drugs
No similar covalent drugs found for this compound.