Compound information
- Natural Products
- NACP28936
- Molecular Formula
- C12H13NO2
- Molecular Weight
- 203.094628656 g/mol
- Structure
-
- IUPAC Name
- 5-(4-methoxyphenyl)-5-oxo-pentanenitrile
- InChI
- InChI=1S/C12H13NO2/c1-15-11-7-5-10(6-8-11)12(14)4-2-3-9-13/h5-8H,2-4H2,1H3
- InChI Key
- FAMCMYTYCIKYAV-UHFFFAOYSA-N
- SMILES
- N#CCCCC(=O)C1=CC=C(OC)C=C1
- CAS
- 26823-02-9
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0043117
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 50.09 Å2 | LogP | 1.409 |
| LogS | -2.422 | LogD | 1.501 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.108 | Pgp substrate | 0.997 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.965 | Caco-2 | -4.334 |
| MDCK | -4.577 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.985 | PPB | 81.318 |
| VD | 0.497 | Fu | 0.687 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.988 | CYP1A2 substrate | 0.536 |
| CYP2A6 substrate | 0.787 | CYP2B6 substrate | 0.673 |
| CYP2C19 inhibitor | 0.259 | CYP2C19 substrate | 0.755 |
| CYP2C8 substrate | 0.603 | CYP2C9 inhibitor | 0.159 |
| CYP2C9 substrate | 0.284 | CYP2D6 inhibitor | 0.065 |
| CYP2D6 substrate | 0.839 | CYP2E1 substrate | 0.752 |
| CYP3A4 inhibitor | 0.073 | CYP3A4 substrate | 0.488 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.893 | CL | 8.543 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.067 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.092 |
| FDAMDD | 0.35 | Skin Sensitization | 0.486 |
| Carcinogenicity | 0.029 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.985 | Respiratory Toxicity | 0.866 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.141 | IGC50 | 2.964 |
| LC50FM | 3.76 | LC50DM | 2.435 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.15 | NR-AR-LBD | 0.205 |
| NR-AhR | 0.105 | NR-Aromatase | 0.027 |
| NR-ER | 0.514 | NR-ER-LBD | 0.494 |
| NR-PPAR-gamma | 0.244 | SR-ARE | 0.095 |
| SR-ATAD5 | 0.689 | SR-HSE | 0.102 |
| SR-MMP | 0.01 | SR-p53 | 0.082 |
Similar covalent drugs
No similar covalent drugs found for this compound.