Compound information
- Natural Products
- ZC1075404
- Molecular Formula
- C13H12N2O
- Molecular Weight
- 212.094963004 g/mol
- Structure
-
- IUPAC Name
- 4-(5-cyanopentanoyl)benzonitrile
- InChI
- InChI=1S/C13H12N2O/c14-9-3-1-2-4-13(16)12-7-5-11(10-15)6-8-12/h5-8H,1-4H2
- InChI Key
- NYMMMHHOYAIIQO-UHFFFAOYSA-N
- SMILES
- N#CCCCCC(=O)c1ccc(C#N)cc1
- Source
- ZINC000002378532
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 | 1.526 |
| LogS | -2.765 | LogD | 1.566 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.122 | Pgp substrate | 0.986 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.959 | Caco-2 | -4.319 |
| MDCK | -4.743 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.993 | PPB | 51.709 |
| VD | 0.478 | Fu | 0.544 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.958 | CYP1A2 substrate | 0.462 |
| CYP2A6 substrate | 0.755 | CYP2B6 substrate | 0.691 |
| CYP2C19 inhibitor | 0.196 | CYP2C19 substrate | 0.681 |
| CYP2C8 substrate | 0.573 | CYP2C9 inhibitor | 0.223 |
| CYP2C9 substrate | 0.013 | CYP2D6 inhibitor | 0.027 |
| CYP2D6 substrate | 0.357 | CYP2E1 substrate | 0.889 |
| CYP3A4 inhibitor | 0.053 | CYP3A4 substrate | 0.642 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.866 | CL | 8.196 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.53 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.369 |
| FDAMDD | 0.837 | Skin Sensitization | 0.916 |
| Carcinogenicity | 0.04 | Eye Corrosion | 0.12 |
| Eye Irritation | 0.978 | Respiratory Toxicity | 0.572 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.253 | IGC50 | 3.265 |
| LC50FM | 3.904 | LC50DM | 3.138 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.356 | NR-AR-LBD | 0.255 |
| NR-AhR | 0.008 | NR-Aromatase | 0.06 |
| NR-ER | 0.242 | NR-ER-LBD | 0.492 |
| NR-PPAR-gamma | 0.428 | SR-ARE | 0.019 |
| SR-ATAD5 | 0.646 | SR-HSE | 0.12 |
| SR-MMP | 0.008 | SR-p53 | 0.399 |
Similar covalent drugs
No similar covalent drugs found for this compound.