Compound information
- Natural Products
- NACP90368
- Molecular Formula
- C10H12O5S
- Molecular Weight
- 244.040544484 g/mol
- Structure
-
- IUPAC Name
- 3-(4-hydroxy-3-methoxy-phenyl)prop-2-ene-1-sulfonic acid
- InChI
- InChI=1S/C10H12O5S/c1-15-10-7-8(4-5-9(10)11)3-2-6-16(12,13)14/h2-5,7,11H,6H2,1H3,(H,12,13,14)
- InChI Key
- NQRPJPYXVGVMRV-UHFFFAOYSA-N
- SMILES
- O=S(=O)(O)CC=CC1=CC=C(O)C(OC)=C1
- CAS
- SuperClass
- Class
- SubClass
- Source
- CNP0458953
Warheads
- Sulfonic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 83.83 Å2 | LogP | 0.243 |
| LogS | -2.132 | LogD | 0.568 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.081 | Pgp substrate | 0.005 |
| HIA | 0.252 | F20 % | 0.471 |
| F30 % | 0.5 | Caco-2 | -5.235 |
| MDCK | -5.569 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.318 | PPB | 82.936 |
| VD | 0.383 | Fu | 0.381 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.477 |
| CYP2A6 substrate | 0.487 | CYP2B6 substrate | 0.562 |
| CYP2C19 inhibitor | 0.019 | CYP2C19 substrate | 0.61 |
| CYP2C8 substrate | 0.612 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 0.45 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.589 | CYP2E1 substrate | 0.248 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.006 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.926 | CL | 5.271 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.745 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.034 |
| FDAMDD | 0.689 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.025 | Eye Corrosion | 0.021 |
| Eye Irritation | 0.753 | Respiratory Toxicity | 0.579 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.685 | IGC50 | 3.538 |
| LC50FM | 3.76 | LC50DM | 2.976 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.215 | NR-AR-LBD | 0.272 |
| NR-AhR | 0.011 | NR-Aromatase | 0.038 |
| NR-ER | 0.391 | NR-ER-LBD | 0.339 |
| NR-PPAR-gamma | 0.278 | SR-ARE | 0.192 |
| SR-ATAD5 | 0.413 | SR-HSE | 0.076 |
| SR-MMP | 0.052 | SR-p53 | 0.031 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.