Metabolite 8-OH-nevirapine
- Name
- 8-OH-nevirapine
- Description
- Not Available
- Structure
Structure for 8-OH-nevirapine
- Synonyms
- Not Available
- UNII
- ZP3XS62KV3
- CAS number
- Not Available
- Weight
- Average: 282.2973
Monoisotopic: 282.111675712 - Chemical Formula
- C15H14N4O2
- InChI Key
- DZPVEPLRIKDBFC-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H14N4O2/c1-8-4-5-16-14-12(8)18-15(21)11-6-10(20)7-17-13(11)19(14)9-2-3-9/h4-7,9,20H,2-3H2,1H3,(H,18,21)
- IUPAC Name
- 2-cyclopropyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene-10,13-diol
- SMILES
- [H]N1C2=C(C([H])=C([H])N=C2N(C2=C(C([H])=C(O)C([H])=N2)C1=O)C1([H])C([H])([H])C1([H])[H])C([H])([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 172.4654913 predictedDarkChem Lite v0.1.0 [M-H]- 172.4654913 predictedDarkChem Lite v0.1.0 [M-H]- 169.12784 predictedDeepCCS 1.0 (2019) [M-H]- 169.12784 predictedDeepCCS 1.0 (2019) [M+H]+ 172.7330913 predictedDarkChem Lite v0.1.0 [M+H]+ 172.7330913 predictedDarkChem Lite v0.1.0 [M+H]+ 171.48582 predictedDeepCCS 1.0 (2019) [M+H]+ 171.48582 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.2742913 predictedDarkChem Lite v0.1.0 [M+Na]+ 172.2742913 predictedDarkChem Lite v0.1.0 [M+Na]+ 178.19926 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.19926 predictedDeepCCS 1.0 (2019) - External Links
- ChEBI
- 174696
- Predicted Properties
Property Value Source Water Solubility 0.314 mg/mL ALOGPS logP 1.53 ALOGPS logP 2.42 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 2.78 Chemaxon pKa (Strongest Basic) 4.29 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 81.84 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 80.22 m3·mol-1 Chemaxon Polarizability 29.01 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