Compound information
- Natural Products
- ZC2067980
- Molecular Formula
- C18H17NO3
- Molecular Weight
- 295.120843404 g/mol
- Structure
-
- IUPAC Name
- (2S)-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/t15-/m1/s1
- InChI Key
- SOTWSEPIXMUMOY-OAHLLOKOSA-N
- SMILES
- COc1ccc(C(=O)C[C@H](C#N)c2ccc(OC)cc2)cc1
- Source
- ZINC000000259293
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 | 3.179 |
| LogS | -4.507 | LogD | 3.086 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.016 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.797 | Caco-2 | -4.661 |
| MDCK | -4.554 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.69 | PPB | 82.61 |
| VD | 0.632 | Fu | 1.31 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.741 |
| CYP2A6 substrate | 0.587 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.915 | CYP2C19 substrate | 0.973 |
| CYP2C8 substrate | 0.891 | CYP2C9 inhibitor | 0.712 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.965 | CYP2E1 substrate | 0.319 |
| CYP3A4 inhibitor | 0.966 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.704 | CL | 10.343 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.278 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.901 |
| FDAMDD | 0.969 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.046 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.355 | Respiratory Toxicity | 0.97 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.694 | IGC50 | 3.621 |
| LC50FM | 7.885 | LC50DM | 7.413 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.199 | NR-AR-LBD | 0.493 |
| NR-AhR | 0.267 | NR-Aromatase | 0.074 |
| NR-ER | 0.828 | NR-ER-LBD | 0.695 |
| NR-PPAR-gamma | 0.392 | SR-ARE | 0.114 |
| SR-ATAD5 | 0.797 | SR-HSE | 0.146 |
| SR-MMP | 0.335 | SR-p53 | 0.389 |
Similar covalent drugs
No similar covalent drugs found for this compound.