Compound information
- Natural Products
- ZC729107
- Molecular Formula
- C11H8N2O
- Molecular Weight
- 184.063662876 g/mol
- Structure
-
- IUPAC Name
- 3-(3-cyanopropanoyl)benzonitrile
- InChI
- InChI=1S/C11H8N2O/c12-6-2-5-11(14)10-4-1-3-9(7-10)8-13/h1,3-4,7H,2,5H2
- InChI Key
- SDPJAKLACDFQBS-UHFFFAOYSA-N
- SMILES
- N#CCCC(=O)c1cccc(C#N)c1
- Source
- ZINC000002378533
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 64.65 Å2 | LogP | 0.898 |
| LogS | -2.005 | LogD | 1.103 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.108 | Pgp substrate | 0.991 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.977 | Caco-2 | -4.311 |
| MDCK | -4.558 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 57.906 |
| VD | 0.416 | Fu | 0.55 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.536 |
| CYP2A6 substrate | 0.654 | CYP2B6 substrate | 0.693 |
| CYP2C19 inhibitor | 0.192 | CYP2C19 substrate | 0.582 |
| CYP2C8 substrate | 0.581 | CYP2C9 inhibitor | 0.048 |
| CYP2C9 substrate | 0.014 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.148 | CYP2E1 substrate | 0.684 |
| CYP3A4 inhibitor | 0.097 | CYP3A4 substrate | 0.496 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.871 | CL | 7.867 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.327 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.061 | Rat Oral Acute Toxicity | 0.311 |
| FDAMDD | 0.799 | Skin Sensitization | 0.938 |
| Carcinogenicity | 0.116 | Eye Corrosion | 0.361 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.646 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.322 | IGC50 | 2.767 |
| LC50FM | 3.156 | LC50DM | 3.407 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.368 | NR-AR-LBD | 0.264 |
| NR-AhR | 0.007 | NR-Aromatase | 0.03 |
| NR-ER | 0.213 | NR-ER-LBD | 0.409 |
| NR-PPAR-gamma | 0.274 | SR-ARE | 0.019 |
| SR-ATAD5 | 0.63 | SR-HSE | 0.082 |
| SR-MMP | 0.005 | SR-p53 | 0.358 |
Similar covalent drugs
No similar covalent drugs found for this compound.