Metabolite desbutyl-lumefantrine
- Name
- desbutyl-lumefantrine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 07L7O84HGW
- CAS number
- Not Available
- Weight
- Average: 472.834
Monoisotopic: 471.092347516 - Chemical Formula
- C26H24Cl3NO
- InChI Key
- YLBUTQNEBVPTES-NHDPSOOVSA-N
- InChI
- InChI=1S/C26H24Cl3NO/c1-2-3-10-30-15-25(31)24-14-19(29)13-23-21(11-16-4-6-17(27)7-5-16)22-12-18(28)8-9-20(22)26(23)24/h4-9,11-14,25,30-31H,2-3,10,15H2,1H3/b21-11-
- IUPAC Name
- 2-(butylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl]ethan-1-ol
- SMILES
- CCCCNCC(O)C1=CC(Cl)=CC2=C1C1=C(C=C(Cl)C=C1)\C2=C\C1=CC=C(Cl)C=C1
- Reactions
- Lumefantrine desbutyl-lumefantrine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 210.431264 predictedDarkChem Lite v0.1.0 [M-H]- 213.38205 predictedDeepCCS 1.0 (2019) [M+H]+ 210.921664 predictedDarkChem Lite v0.1.0 [M+H]+ 215.77762 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.670964 predictedDarkChem Lite v0.1.0 [M+Na]+ 222.03734 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061083
- ChemSpider
- 8110150
- Predicted Properties
Property Value Source Water Solubility 4.21e-05 mg/mL ALOGPS logP 6.95 ALOGPS logP 7.48 Chemaxon logS -7 ALOGPS pKa (Strongest Acidic) 14.11 Chemaxon pKa (Strongest Basic) 9.72 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 32.26 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 141.64 m3·mol-1 Chemaxon Polarizability 51.37 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule Yes Chemaxon