Compound information
- Natural Products
- ZC2174111
- Molecular Formula
- C18H14O4S
- Molecular Weight
- 326.061279928 g/mol
- Structure
-
- IUPAC Name
- (1-formyl-2-naphthyl) 4-methylbenzenesulfonate
- InChI
- InChI=1S/C18H14O4S/c1-13-6-9-15(10-7-13)23(20,21)22-18-11-8-14-4-2-3-5-16(14)17(18)12-19/h2-12H,1H3
- InChI Key
- ZUPSAPIWOULWRK-UHFFFAOYSA-N
- SMILES
- Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2C=O)cc1
- Source
- ZINC000004618058
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 60.44 Å2 | LogP | 3.884 |
| LogS | -5.259 | LogD | 2.965 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.059 | Pgp substrate | 0.805 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.96 | Caco-2 | -4.665 |
| MDCK | -4.766 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.271 | PPB | 90.832 |
| VD | 0.643 | Fu | 2.056 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.977 | CYP1A2 substrate | 0.74 |
| CYP2A6 substrate | 0.505 | CYP2B6 substrate | 0.672 |
| CYP2C19 inhibitor | 0.946 | CYP2C19 substrate | 0.871 |
| CYP2C8 substrate | 0.872 | CYP2C9 inhibitor | 0.986 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.035 |
| CYP2D6 substrate | 0.793 | CYP2E1 substrate | 0.789 |
| CYP3A4 inhibitor | 0.432 | CYP3A4 substrate | 0.968 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.272 | CL | 0.802 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.285 | Hepatotoxicity | 0.934 |
| Mutagenicity | 0.056 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.08 | Skin Sensitization | 0.943 |
| Carcinogenicity | 0.252 | Eye Corrosion | 0.149 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.216 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.159 | IGC50 | 4.258 |
| LC50FM | 5.354 | LC50DM | 5.417 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.127 | NR-AR-LBD | 0.437 |
| NR-AhR | 0.591 | NR-Aromatase | 0.425 |
| NR-ER | 0.454 | NR-ER-LBD | 0.466 |
| NR-PPAR-gamma | 0.854 | SR-ARE | 0.474 |
| SR-ATAD5 | 0.28 | SR-HSE | 0.039 |
| SR-MMP | 0.891 | SR-p53 | 0.488 |
Similar covalent drugs
No similar covalent drugs found for this compound.