Compound information
- Natural Products
- ZC723286
- Molecular Formula
- C9H6ClNO
- Molecular Weight
- 179.013791492 g/mol
- Structure
-
- IUPAC Name
- 3-(4-chlorophenyl)-3-oxo-propanenitrile
- InChI
- InChI=1S/C9H6ClNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
- InChI Key
- JYOUFPNYTOFCSJ-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)c1ccc(Cl)cc1
- Source
- ZINC000000095250
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.86 Å2 | LogP | 1.9 |
| LogS | -3.292 | LogD | 1.976 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.056 | Pgp substrate | 0.298 |
| HIA | 0.962 | F20 % | 0.974 |
| F30 % | 0.966 | Caco-2 | -4.344 |
| MDCK | -4.587 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 66.405 |
| VD | 0.505 | Fu | 0.668 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.671 |
| CYP2A6 substrate | 0.821 | CYP2B6 substrate | 0.667 |
| CYP2C19 inhibitor | 0.695 | CYP2C19 substrate | 0.838 |
| CYP2C8 substrate | 0.801 | CYP2C9 inhibitor | 0.051 |
| CYP2C9 substrate | 0.722 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.563 | CYP2E1 substrate | 0.488 |
| CYP3A4 inhibitor | 0.053 | CYP3A4 substrate | 0.601 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.72 | CL | 8.886 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.735 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.752 |
| FDAMDD | 0.428 | Skin Sensitization | 0.35 |
| Carcinogenicity | 0.105 | Eye Corrosion | 0.961 |
| Eye Irritation | 0.988 | Respiratory Toxicity | 0.977 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.531 | IGC50 | 3.592 |
| LC50FM | 4.368 | LC50DM | 4.09 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.107 | NR-AR-LBD | 0.367 |
| NR-AhR | 0.089 | NR-Aromatase | 0.03 |
| NR-ER | 0.237 | NR-ER-LBD | 0.463 |
| NR-PPAR-gamma | 0.305 | SR-ARE | 0.037 |
| SR-ATAD5 | 0.581 | SR-HSE | 0.126 |
| SR-MMP | 0.008 | SR-p53 | 0.127 |
Similar covalent drugs
No similar covalent drugs found for this compound.