Compound information
- Natural Products
- ZC1637840
- Molecular Formula
- C19H28O6S2
- Molecular Weight
- 416.132730616 g/mol
- Structure
-
- IUPAC Name
- 2,8,11,14,20-pentaoxa-5,17-dithiabicyclo[19.4.0]pentacosa-1(21),22,24-triene-23-carbaldehyde
- InChI
- InChI=1S/C19H28O6S2/c20-16-17-1-2-18-19(15-17)25-10-14-27-12-8-23-6-4-21-3-5-22-7-11-26-13-9-24-18/h1-2,15-16H,3-14H2
- InChI Key
- IIAIJFNGRDYCAL-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2c(c1)OCCSCCOCCOCCOCCSCCO2
- Source
- ZINC000136555804
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 63.22 Å2 | LogP | 1.777 |
| LogS | -4.322 | LogD | 2.464 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.865 | Pgp substrate | 0.068 |
| HIA | 0.957 | F20 % | 0.912 |
| F30 % | 0.086 | Caco-2 | -4.416 |
| MDCK | -4.463 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.081 | PPB | 92.676 |
| VD | 0.75 | Fu | 0.712 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.023 | CYP1A2 substrate | 0.27 |
| CYP2A6 substrate | 0.505 | CYP2B6 substrate | 0.289 |
| CYP2C19 inhibitor | 0.276 | CYP2C19 substrate | 0.385 |
| CYP2C8 substrate | 0.379 | CYP2C9 inhibitor | 0.371 |
| CYP2C9 substrate | 0.008 | CYP2D6 inhibitor | 0.151 |
| CYP2D6 substrate | 0.374 | CYP2E1 substrate | 0.167 |
| CYP3A4 inhibitor | 0.085 | CYP3A4 substrate | 0.543 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.327 | CL | 7.99 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.17 | Hepatotoxicity | 0.963 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.025 | Skin Sensitization | 0.924 |
| Carcinogenicity | 0.491 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.236 | Respiratory Toxicity | 0.012 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.803 | IGC50 | 2.849 |
| LC50FM | 4.293 | LC50DM | 4.511 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.329 | NR-AR-LBD | 0.318 |
| NR-AhR | 0.014 | NR-Aromatase | 0.659 |
| NR-ER | 0.468 | NR-ER-LBD | 0.526 |
| NR-PPAR-gamma | 0.201 | SR-ARE | 0.728 |
| SR-ATAD5 | 0.632 | SR-HSE | 0.323 |
| SR-MMP | 0.292 | SR-p53 | 0.466 |
Similar covalent drugs
No similar covalent drugs found for this compound.