Compound information
- Natural Products
- NACP125445
- Molecular Formula
- C18H17NO3
- Molecular Weight
- 295.120843404 g/mol
- Structure
-
- IUPAC Name
- 2,4-bis(4-methoxyphenyl)-4-oxo-butanenitrile
- InChI
- InChI=1S/C18H17NO3/c1-21-16-7-3-13(4-8-16)15(12-19)11-18(20)14-5-9-17(22-2)10-6-14/h3-10,15H,11H2,1-2H3
- InChI Key
- SOTWSEPIXMUMOY-UHFFFAOYSA-N
- SMILES
- N#CC(C1=CC=C(OC)C=C1)CC(=O)C2=CC=C(OC)C=C2
- CAS
- 23073-04-3
- SuperClass
- Phenylpropanoids and polyketides
- Class
- Linear 1,3-diarylpropanoids
- SubClass
- Chalcones and dihydrochalcones
- Source
- CNP0361672
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 59.32 Å2 | LogP | 2.937 |
| LogS | -4.483 | LogD | 3.368 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.818 |
| HIA | 0.966 | F20 % | 0.983 |
| F30 % | 0.115 | Caco-2 | -4.817 |
| MDCK | -4.472 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.602 | PPB | 97.643 |
| VD | 0.678 | Fu | 1.5 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.685 |
| CYP2A6 substrate | 0.62 | CYP2B6 substrate | 0.63 |
| CYP2C19 inhibitor | 0.961 | CYP2C19 substrate | 0.889 |
| CYP2C8 substrate | 0.861 | CYP2C9 inhibitor | 0.992 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.881 | CYP2E1 substrate | 0.258 |
| CYP3A4 inhibitor | 0.908 | CYP3A4 substrate | 0.541 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.662 | CL | 10.932 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.334 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.059 | Rat Oral Acute Toxicity | 0.735 |
| FDAMDD | 0.94 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.104 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.11 | Respiratory Toxicity | 0.955 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.688 | IGC50 | 3.945 |
| LC50FM | 7.331 | LC50DM | 7.374 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.187 | NR-AR-LBD | 0.357 |
| NR-AhR | 0.109 | NR-Aromatase | 0.155 |
| NR-ER | 0.705 | NR-ER-LBD | 0.61 |
| NR-PPAR-gamma | 0.431 | SR-ARE | 0.178 |
| SR-ATAD5 | 0.803 | SR-HSE | 0.177 |
| SR-MMP | 0.803 | SR-p53 | 0.293 |
Similar covalent drugs
No similar covalent drugs found for this compound.