Compound information
- Natural Products
- ZC1091473
- Molecular Formula
- C12H18O3S
- Molecular Weight
- 242.097665436 g/mol
- Structure
-
- IUPAC Name
- 6-phenylhexane-1-sulfonic acid
- InChI
- InChI=1S/C12H18O3S/c13-16(14,15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H,13,14,15)
- InChI Key
- KSYDMUHAXTYBFC-UHFFFAOYSA-N
- SMILES
- O=S(=O)(O)CCCCCCc1ccccc1
- Source
- ZINC000001641128
Warheads
- Sulfonic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 2.547 |
| LogS | -2.274 | LogD | 1.485 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.107 | Pgp substrate | 0.002 |
| HIA | 0.924 | F20 % | 0.922 |
| F30 % | 0.187 | Caco-2 | -4.617 |
| MDCK | -4.736 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.948 | PPB | 92.632 |
| VD | 0.679 | Fu | 1.042 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.419 |
| CYP2A6 substrate | 0.626 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.086 | CYP2C19 substrate | 0.681 |
| CYP2C8 substrate | 0.515 | CYP2C9 inhibitor | 0.041 |
| CYP2C9 substrate | 0.033 | CYP2D6 inhibitor | 0.087 |
| CYP2D6 substrate | 0.533 | CYP2E1 substrate | 0.287 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.064 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.723 | CL | 1.683 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.179 | Hepatotoxicity | 0.956 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.587 | Skin Sensitization | 0.934 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.954 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.714 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.537 | IGC50 | 3.954 |
| LC50FM | 3.403 | LC50DM | 3.936 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.132 | NR-AR-LBD | 0.16 |
| NR-AhR | 0.005 | NR-Aromatase | 0.039 |
| NR-ER | 0.263 | NR-ER-LBD | 0.288 |
| NR-PPAR-gamma | 0.27 | SR-ARE | 0.095 |
| SR-ATAD5 | 0.28 | SR-HSE | 0.087 |
| SR-MMP | 0.254 | SR-p53 | 0.015 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.