Compound information
- Natural Products
- ZC1498627
- Molecular Formula
- C15H20O4S2
- Molecular Weight
- 328.08030112 g/mol
- Structure
-
- IUPAC Name
- 2,8,14-trioxa-5,11-dithiabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-carbaldehyde
- InChI
- InChI=1S/C15H20O4S2/c16-12-13-1-2-14-15(11-13)19-6-10-21-8-4-17-3-7-20-9-5-18-14/h1-2,11-12H,3-10H2
- InChI Key
- SRRPITAESQUHOW-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2c(c1)OCCSCCOCCSCCO2
- Source
- ZINC000038287274
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 44.76 Å2 | LogP | 2.167 |
| LogS | -4.39 | LogD | 2.706 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.28 | Pgp substrate | 0.026 |
| HIA | 0.958 | F20 % | 0.962 |
| F30 % | 0.261 | Caco-2 | -4.416 |
| MDCK | -4.44 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.69 | PPB | 82.983 |
| VD | 1.028 | Fu | 0.912 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.401 | CYP1A2 substrate | 0.398 |
| CYP2A6 substrate | 0.667 | CYP2B6 substrate | 0.561 |
| CYP2C19 inhibitor | 0.631 | CYP2C19 substrate | 0.578 |
| CYP2C8 substrate | 0.522 | CYP2C9 inhibitor | 0.655 |
| CYP2C9 substrate | 0.037 | CYP2D6 inhibitor | 0.098 |
| CYP2D6 substrate | 0.697 | CYP2E1 substrate | 0.337 |
| CYP3A4 inhibitor | 0.081 | CYP3A4 substrate | 0.731 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.585 | CL | 7.967 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.058 | Hepatotoxicity | 0.98 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.045 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.48 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.37 | Respiratory Toxicity | 0.021 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.845 | IGC50 | 3.213 |
| LC50FM | 4.333 | LC50DM | 4.428 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.345 | NR-AR-LBD | 0.274 |
| NR-AhR | 0.032 | NR-Aromatase | 0.446 |
| NR-ER | 0.629 | NR-ER-LBD | 0.476 |
| NR-PPAR-gamma | 0.211 | SR-ARE | 0.676 |
| SR-ATAD5 | 0.636 | SR-HSE | 0.237 |
| SR-MMP | 0.128 | SR-p53 | 0.62 |
Similar covalent drugs
No similar covalent drugs found for this compound.