Metabolite omega-hydroxyfinasteride
- Name
- omega-hydroxyfinasteride
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 374.517
Monoisotopic: 374.256942964 - Chemical Formula
- C22H34N2O3
- InChI Key
- LVMYOUOJYSDZSC-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H34N2O3/c1-20(2,27)24-19(26)16-7-6-14-13-5-8-17-22(4,12-10-18(25)23-17)15(13)9-11-21(14,16)3/h10,12-17,27H,5-9,11H2,1-4H3,(H,23,25)(H,24,26)
- IUPAC Name
- 2-hydroxy-N-(2-hydroxypropan-2-yl)-4a,6a-dimethyl-4aH,4bH,5H,6H,6aH,7H,8H,9H,9aH,9bH,10H,11H,11aH-indeno[5,4-f]quinoline-7-carboximidic acid
- SMILES
- CC(C)(O)N=C(O)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C
- Reactions
- Finasteride omega-hydroxyfinasteride
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 200.9646949 predictedDarkChem Lite v0.1.0 [M-H]- 185.183 predictedDeepCCS 1.0 (2019) [M+H]+ 201.9708949 predictedDarkChem Lite v0.1.0 [M+H]+ 187.541 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.6005949 predictedDarkChem Lite v0.1.0 [M+Na]+ 194.46341 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061030
- ChemSpider
- 35031832
- ChEBI
- 146201
- Predicted Properties
Property Value Source Water Solubility 0.00372 mg/mL ALOGPS logP 3.6 ALOGPS logP 3.18 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 5.72 Chemaxon pKa (Strongest Basic) 4.69 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 85.41 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 106.4 m3·mol-1 Chemaxon Polarizability 42.6 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon