Compound information
- Natural Products
- ZC173230
- Molecular Formula
- C9H4N2O
- Molecular Weight
- 156.032362748 g/mol
- Structure
-
- IUPAC Name
- 4-cyanobenzoyl cyanide
- InChI
- InChI=1S/C9H4N2O/c10-5-7-1-3-8(4-2-7)9(12)6-11/h1-4H
- InChI Key
- DPIPIONQMWAHNU-UHFFFAOYSA-N
- SMILES
- N#CC(=O)c1ccc(C#N)cc1
- Source
- ZINC000104678361
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 64.65 Å2 | LogP | 1.492 |
| LogS | -2.607 | LogD | 1.449 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.008 | Pgp substrate | 0.001 |
| HIA | 0.958 | F20 % | 0.992 |
| F30 % | 0.938 | Caco-2 | -4.497 |
| MDCK | -4.902 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.488 | PPB | 72.547 |
| VD | 0.563 | Fu | 1.064 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.5 |
| CYP2A6 substrate | 0.749 | CYP2B6 substrate | 0.604 |
| CYP2C19 inhibitor | 0.156 | CYP2C19 substrate | 0.612 |
| CYP2C8 substrate | 0.464 | CYP2C9 inhibitor | 0.707 |
| CYP2C9 substrate | 0.009 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.11 | CYP2E1 substrate | 0.904 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.064 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.867 | CL | 8.591 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.683 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.219 | Rat Oral Acute Toxicity | 0.388 |
| FDAMDD | 0.88 | Skin Sensitization | 0.194 |
| Carcinogenicity | 0.028 | Eye Corrosion | 0.945 |
| Eye Irritation | 0.978 | Respiratory Toxicity | 0.162 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.628 | IGC50 | 3.371 |
| LC50FM | 3.804 | LC50DM | 4.77 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.543 | NR-AR-LBD | 0.329 |
| NR-AhR | 0.008 | NR-Aromatase | 0.153 |
| NR-ER | 0.342 | NR-ER-LBD | 0.558 |
| NR-PPAR-gamma | 0.683 | SR-ARE | 0.553 |
| SR-ATAD5 | 0.622 | SR-HSE | 0.074 |
| SR-MMP | 0.101 | SR-p53 | 0.755 |
Similar covalent drugs
No similar covalent drugs found for this compound.