Compound information
- Natural Products
- ZC723924
- Molecular Formula
- C11H11NO2
- Molecular Weight
- 189.078978592 g/mol
- Structure
-
- IUPAC Name
- 4-(4-methoxyphenyl)-4-oxo-butanenitrile
- InChI
- InChI=1S/C11H11NO2/c1-14-10-6-4-9(5-7-10)11(13)3-2-8-12/h4-7H,2-3H2,1H3
- InChI Key
- UTVSIESNEORCDC-UHFFFAOYSA-N
- SMILES
- COc1ccc(C(=O)CCC#N)cc1
- Source
- ZINC000003086262
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 50.09 Å2 | LogP | 1.207 |
| LogS | -2.155 | LogD | 1.247 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.083 | Pgp substrate | 0.994 |
| HIA | 0.961 | F20 % | 0.994 |
| F30 % | 0.952 | Caco-2 | -4.335 |
| MDCK | -4.518 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 81.356 |
| VD | 0.526 | Fu | 0.555 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.45 |
| CYP2A6 substrate | 0.677 | CYP2B6 substrate | 0.609 |
| CYP2C19 inhibitor | 0.199 | CYP2C19 substrate | 0.662 |
| CYP2C8 substrate | 0.66 | CYP2C9 inhibitor | 0.183 |
| CYP2C9 substrate | 0.374 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.513 | CYP2E1 substrate | 0.436 |
| CYP3A4 inhibitor | 0.033 | CYP3A4 substrate | 0.333 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.87 | CL | 8.674 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.032 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.152 |
| FDAMDD | 0.325 | Skin Sensitization | 0.174 |
| Carcinogenicity | 0.085 | Eye Corrosion | 0.039 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.89 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.153 | IGC50 | 2.812 |
| LC50FM | 3.385 | LC50DM | 2.221 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.164 | NR-AR-LBD | 0.239 |
| NR-AhR | 0.099 | NR-Aromatase | 0.027 |
| NR-ER | 0.511 | NR-ER-LBD | 0.507 |
| NR-PPAR-gamma | 0.219 | SR-ARE | 0.066 |
| SR-ATAD5 | 0.714 | SR-HSE | 0.095 |
| SR-MMP | 0.008 | SR-p53 | 0.154 |
Similar covalent drugs
No similar covalent drugs found for this compound.