Metabolite Tafluprost free acid
- Name
- Tafluprost free acid
- Description
- Not Available
- Structure
Structure for Tafluprost free acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 410.4515
Monoisotopic: 410.190480416 - Chemical Formula
- C22H28F2O5
- InChI Key
- KIQXRQVVYTYYAZ-MTNCBHNASA-N
- InChI
- InChI=1S/C22H28F2O5/c23-22(24,15-29-16-8-4-3-5-9-16)13-12-18-17(19(25)14-20(18)26)10-6-1-2-7-11-21(27)28/h1,3-6,8-9,12-13,17-20,25-26H,2,7,10-11,14-15H2,(H,27,28)/b6-1-,13-12+
- IUPAC Name
- (5Z)-7-{2-[(1E)-3,3-difluoro-4-phenoxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl}hept-5-enoic acid
- SMILES
- [H]\C(CCCC(O)=O)=C(/[H])CC1C(O)CC(O)C1\C([H])=C(/[H])C(F)(F)COC1=CC=CC=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 198.9633019 predictedDarkChem Lite v0.1.0 [M-H]- 197.20062 predictedDeepCCS 1.0 (2019) [M+H]+ 199.7556019 predictedDarkChem Lite v0.1.0 [M+H]+ 199.82185 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.6533019 predictedDarkChem Lite v0.1.0 [M+Na]+ 206.98302 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014256
- ChemSpider
- 21467507
- ChEBI
- 176015
- Predicted Properties
Property Value Source Water Solubility 0.0339 mg/mL ALOGPS logP 3.42 ALOGPS logP 3.37 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 4.36 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.99 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 106.65 m3·mol-1 Chemaxon Polarizability 42 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon