Compound information
- Natural Products
- ZC1032506
- Molecular Formula
- C21H24N2O4
- Molecular Weight
- 368.173607248 g/mol
- Structure
-
- IUPAC Name
- 3-[2-(4-benzylpiperazin-1-yl)-2-oxo-ethoxy]-4-methoxy-benzaldehyde
- InChI
- InChI=1S/C21H24N2O4/c1-26-19-8-7-18(15-24)13-20(19)27-16-21(25)23-11-9-22(10-12-23)14-17-5-3-2-4-6-17/h2-8,13,15H,9-12,14,16H2,1H3
- InChI Key
- IQYICURMGMILNS-UHFFFAOYSA-N
- SMILES
- COc1ccc(C=O)cc1OCC(=O)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000038847292
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 59.08 Å2 | LogP | 1.807 |
| LogS | -2.657 | LogD | 2.178 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.446 |
| HIA | 0.967 | F20 % | 0.93 |
| F30 % | 0.227 | Caco-2 | -4.693 |
| MDCK | -4.651 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.981 | PPB | 67.659 |
| VD | 1.218 | Fu | 0.574 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.049 | CYP1A2 substrate | 0.729 |
| CYP2A6 substrate | 0.765 | CYP2B6 substrate | 0.781 |
| CYP2C19 inhibitor | 0.76 | CYP2C19 substrate | 0.839 |
| CYP2C8 substrate | 0.835 | CYP2C9 inhibitor | 0.175 |
| CYP2C9 substrate | 0.768 | CYP2D6 inhibitor | 0.209 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.39 |
| CYP3A4 inhibitor | 0.17 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.831 | CL | 7.827 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.93 | Hepatotoxicity | 0.289 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.31 |
| FDAMDD | 0.143 | Skin Sensitization | 0.902 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.014 | Respiratory Toxicity | 0.164 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.353 | IGC50 | 3.224 |
| LC50FM | 1.675 | LC50DM | 0.738 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.293 | NR-AR-LBD | 0.187 |
| NR-AhR | 0.016 | NR-Aromatase | 0.025 |
| NR-ER | 0.313 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.11 | SR-ARE | 0.663 |
| SR-ATAD5 | 0.487 | SR-HSE | 0.077 |
| SR-MMP | 0.019 | SR-p53 | 0.041 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.