Compound information
- Natural Products
- ZC305044
- Molecular Formula
- C17H26N2O5
- Molecular Weight
- 338.184171932 g/mol
- Structure
-
- IUPAC Name
- 2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde
- InChI
- InChI=1S/C17H26N2O5/c20-14-15-1-2-16-17(13-15)24-10-6-19-4-8-22-12-11-21-7-3-18-5-9-23-16/h1-2,13-14,18-19H,3-12H2
- InChI Key
- VAEOZZASXBRGRB-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2c(c1)OCCNCCOCCOCCNCCO2
- Source
- ZINC000196036449
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 78.05 Å2 | LogP | -0.06 |
| LogS | -0.277 | LogD | 0.698 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.997 |
| HIA | 0.957 | F20 % | 0.931 |
| F30 % | 0.008 | Caco-2 | -4.831 |
| MDCK | -5.502 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.021 | PPB | 33.195 |
| VD | 0.966 | Fu | 0.239 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.066 | CYP1A2 substrate | 0.368 |
| CYP2A6 substrate | 0.512 | CYP2B6 substrate | 0.502 |
| CYP2C19 inhibitor | 0.108 | CYP2C19 substrate | 0.504 |
| CYP2C8 substrate | 0.476 | CYP2C9 inhibitor | 0.019 |
| CYP2C9 substrate | 0.01 | CYP2D6 inhibitor | 0.585 |
| CYP2D6 substrate | 0.896 | CYP2E1 substrate | 0.155 |
| CYP3A4 inhibitor | 0.056 | CYP3A4 substrate | 0.513 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.576 | CL | 6.027 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.554 | Hepatotoxicity | 0.543 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.057 | Skin Sensitization | 0.271 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.015 |
| Eye Irritation | 0.209 | Respiratory Toxicity | 0.481 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.119 | IGC50 | 1.923 |
| LC50FM | 3.622 | LC50DM | 1.368 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.38 | NR-AR-LBD | 0.269 |
| NR-AhR | 0.003 | NR-Aromatase | 0.054 |
| NR-ER | 0.176 | NR-ER-LBD | 0.355 |
| NR-PPAR-gamma | 0.122 | SR-ARE | 0.311 |
| SR-ATAD5 | 0.426 | SR-HSE | 0.128 |
| SR-MMP | 0.016 | SR-p53 | 0.036 |
Similar covalent drugs
No similar covalent drugs found for this compound.