Metabolite 8-OH-efavirenz
- Name
- 8-OH-efavirenz
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- P8S49CKH6L
- CAS number
- Not Available
- Weight
- Average: 331.68
Monoisotopic: 331.0223053 - Chemical Formula
- C14H9ClF3NO3
- InChI Key
- OOVOMPCQLMFEDT-ZDUSSCGKSA-N
- InChI
- InChI=1S/C14H9ClF3NO3/c15-8-5-9-11(10(20)6-8)19-12(21)22-13(9,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)/t13-/m0/s1
- IUPAC Name
- (4S)-6-chloro-4-(2-cyclopropylethynyl)-8-hydroxy-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one
- SMILES
- [H]N1C(=O)O[C@@](C#CC2([H])C([H])([H])C2([H])[H])(C2=C1C(O)=C([H])C(Cl)=C2[H])C(F)(F)F
- Reactions
- Efavirenz 8-OH-efavirenz
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 161.82704 predictedDeepCCS 1.0 (2019) [M+H]+ 163.6917 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.29752 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 427415
- BindingDB
- 50097571
- ChEMBL
- CHEMBL1309
- ZINC
- ZINC000006524414
- Predicted Properties
Property Value Source Water Solubility 0.0133 mg/mL ALOGPS logP 3.71 ALOGPS logP 4.15 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 7.66 Chemaxon pKa (Strongest Basic) -2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 58.56 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 73.32 m3·mol-1 Chemaxon Polarizability 27.72 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon