Compound information
- Natural Products
- ZC1414436
- Molecular Formula
- C17H24O5S2
- Molecular Weight
- 372.106515868 g/mol
- Structure
-
- IUPAC Name
- 2,8,11,17-tetraoxa-5,14-dithiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde
- InChI
- InChI=1S/C17H24O5S2/c18-14-15-1-2-16-17(13-15)22-8-12-24-10-6-20-4-3-19-5-9-23-11-7-21-16/h1-2,13-14H,3-12H2
- InChI Key
- VMWXTXDPXNZOII-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2c(c1)OCCSCCOCCOCCSCCO2
- Source
- ZINC000039139863
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 | 0 |
| Topological Polar Surface Area | 53.99 Å2 | LogP | 1.928 |
| LogS | -4.309 | LogD | 2.58 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.598 | Pgp substrate | 0.044 |
| HIA | 0.958 | F20 % | 0.943 |
| F30 % | 0.154 | Caco-2 | -4.416 |
| MDCK | -4.451 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.328 | PPB | 90.241 |
| VD | 0.814 | Fu | 0.815 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.095 | CYP1A2 substrate | 0.337 |
| CYP2A6 substrate | 0.574 | CYP2B6 substrate | 0.417 |
| CYP2C19 inhibitor | 0.463 | CYP2C19 substrate | 0.477 |
| CYP2C8 substrate | 0.458 | CYP2C9 inhibitor | 0.521 |
| CYP2C9 substrate | 0.015 | CYP2D6 inhibitor | 0.136 |
| CYP2D6 substrate | 0.546 | CYP2E1 substrate | 0.23 |
| CYP3A4 inhibitor | 0.098 | CYP3A4 substrate | 0.637 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.454 | CL | 7.651 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.08 | Hepatotoxicity | 0.97 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.03 | Skin Sensitization | 0.977 |
| Carcinogenicity | 0.516 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.268 | Respiratory Toxicity | 0.012 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.908 | IGC50 | 3.086 |
| LC50FM | 4.317 | LC50DM | 4.429 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.333 | NR-AR-LBD | 0.301 |
| NR-AhR | 0.021 | NR-Aromatase | 0.572 |
| NR-ER | 0.538 | NR-ER-LBD | 0.507 |
| NR-PPAR-gamma | 0.207 | SR-ARE | 0.711 |
| SR-ATAD5 | 0.639 | SR-HSE | 0.285 |
| SR-MMP | 0.189 | SR-p53 | 0.543 |
Similar covalent drugs
No similar covalent drugs found for this compound.