Compound information
- Natural Products
- ZC1075368
- Molecular Formula
- C13H12N2O
- Molecular Weight
- 212.094963004 g/mol
- Structure
-
- IUPAC Name
- 3-(5-cyanopentanoyl)benzonitrile
- InChI
- InChI=1S/C13H12N2O/c14-8-3-1-2-7-13(16)12-6-4-5-11(9-12)10-15/h4-6,9H,1-3,7H2
- InChI Key
- XLPCQYSHJAOBJE-UHFFFAOYSA-N
- SMILES
- N#CCCCCC(=O)c1cccc(C#N)c1
- Source
- ZINC000002378536
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 64.65 Å2 | LogP | 1.467 |
| LogS | -2.683 | LogD | 1.627 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.155 | Pgp substrate | 0.984 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.97 | Caco-2 | -4.314 |
| MDCK | -4.582 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 51.995 |
| VD | 0.471 | Fu | 0.641 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.974 | CYP1A2 substrate | 0.583 |
| CYP2A6 substrate | 0.707 | CYP2B6 substrate | 0.745 |
| CYP2C19 inhibitor | 0.279 | CYP2C19 substrate | 0.661 |
| CYP2C8 substrate | 0.522 | CYP2C9 inhibitor | 0.078 |
| CYP2C9 substrate | 0.006 | CYP2D6 inhibitor | 0.07 |
| CYP2D6 substrate | 0.237 | CYP2E1 substrate | 0.929 |
| CYP3A4 inhibitor | 0.191 | CYP3A4 substrate | 0.461 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.902 | CL | 8.06 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.425 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.336 |
| FDAMDD | 0.827 | Skin Sensitization | 0.954 |
| Carcinogenicity | 0.031 | Eye Corrosion | 0.057 |
| Eye Irritation | 0.98 | Respiratory Toxicity | 0.538 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.313 | IGC50 | 3.246 |
| LC50FM | 3.838 | LC50DM | 3.597 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.365 | NR-AR-LBD | 0.249 |
| NR-AhR | 0.006 | NR-Aromatase | 0.049 |
| NR-ER | 0.199 | NR-ER-LBD | 0.391 |
| NR-PPAR-gamma | 0.362 | SR-ARE | 0.017 |
| SR-ATAD5 | 0.59 | SR-HSE | 0.104 |
| SR-MMP | 0.006 | SR-p53 | 0.219 |
Similar covalent drugs
No similar covalent drugs found for this compound.