Compound information
- Natural Products
- ZC723834
- Molecular Formula
- C11H11NO
- Molecular Weight
- 173.084063972 g/mol
- Structure
-
- IUPAC Name
- 4-oxo-4-(p-tolyl)butanenitrile
- InChI
- InChI=1S/C11H11NO/c1-9-4-6-10(7-5-9)11(13)3-2-8-12/h4-7H,2-3H2,1H3
- InChI Key
- CUVQRUCHJWFRLL-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C(=O)CCC#N)cc1
- Source
- ZINC000012954420
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.86 Å2 | LogP | 1.512 |
| LogS | -2.482 | LogD | 1.672 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.124 | Pgp substrate | 0.997 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.958 | Caco-2 | -4.312 |
| MDCK | -4.333 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 63.232 |
| VD | 0.407 | Fu | 0.466 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.977 | CYP1A2 substrate | 0.521 |
| CYP2A6 substrate | 0.636 | CYP2B6 substrate | 0.572 |
| CYP2C19 inhibitor | 0.396 | CYP2C19 substrate | 0.703 |
| CYP2C8 substrate | 0.751 | CYP2C9 inhibitor | 0.146 |
| CYP2C9 substrate | 0.178 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.478 | CYP2E1 substrate | 0.428 |
| CYP3A4 inhibitor | 0.03 | CYP3A4 substrate | 0.646 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.763 | CL | 8.399 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.031 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.026 | Rat Oral Acute Toxicity | 0.348 |
| FDAMDD | 0.271 | Skin Sensitization | 0.63 |
| Carcinogenicity | 0.088 | Eye Corrosion | 0.532 |
| Eye Irritation | 0.992 | Respiratory Toxicity | 0.519 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.511 | IGC50 | 3.098 |
| LC50FM | 3.471 | LC50DM | 1.981 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.093 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.034 | NR-Aromatase | 0.028 |
| NR-ER | 0.242 | NR-ER-LBD | 0.444 |
| NR-PPAR-gamma | 0.22 | SR-ARE | 0.034 |
| SR-ATAD5 | 0.588 | SR-HSE | 0.112 |
| SR-MMP | 0.005 | SR-p53 | 0.046 |
Similar covalent drugs
No similar covalent drugs found for this compound.