Compound information
- Natural Products
- ZC1061186
- Molecular Formula
- C10H8ClNO
- Molecular Weight
- 193.029441556 g/mol
- Structure
-
- IUPAC Name
- 4-(4-chlorophenyl)-4-oxo-butanenitrile
- InChI
- InChI=1S/C10H8ClNO/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-6H,1-2H2
- InChI Key
- UJXMMEVNYHPAPU-UHFFFAOYSA-N
- SMILES
- N#CCCC(=O)c1ccc(Cl)cc1
- Source
- ZINC000002380592
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.86 Å2 | LogP | 1.872 |
| LogS | -2.898 | LogD | 2.136 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.101 | Pgp substrate | 0.995 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.971 | Caco-2 | -4.321 |
| MDCK | -4.44 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 69.377 |
| VD | 0.507 | Fu | 0.635 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.526 |
| CYP2A6 substrate | 0.681 | CYP2B6 substrate | 0.605 |
| CYP2C19 inhibitor | 0.591 | CYP2C19 substrate | 0.709 |
| CYP2C8 substrate | 0.77 | CYP2C9 inhibitor | 0.097 |
| CYP2C9 substrate | 0.484 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.479 | CYP2E1 substrate | 0.441 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.82 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.779 | CL | 7.836 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.261 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.518 |
| FDAMDD | 0.488 | Skin Sensitization | 0.147 |
| Carcinogenicity | 0.045 | Eye Corrosion | 0.094 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.833 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.348 | IGC50 | 3.372 |
| LC50FM | 3.668 | LC50DM | 2.58 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.106 | NR-AR-LBD | 0.26 |
| NR-AhR | 0.086 | NR-Aromatase | 0.029 |
| NR-ER | 0.261 | NR-ER-LBD | 0.483 |
| NR-PPAR-gamma | 0.282 | SR-ARE | 0.051 |
| SR-ATAD5 | 0.613 | SR-HSE | 0.168 |
| SR-MMP | 0.006 | SR-p53 | 0.251 |
Similar covalent drugs
No similar covalent drugs found for this compound.