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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-259046f792d89dbcacf1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-fab5fa92d30c150e1a99
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0019000000-e87f0d87f0853c1e5a14
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9045000000-bf2b1cd73364c8c0aac1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-4988000000-60593475570b4b915264
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lu-9330000000-f0f709ed11a83406b32a
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-161.82704
predicted
DeepCCS 1.0 (2019)
[M+H]+163.6917
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.29752
predicted
DeepCCS 1.0 (2019)
ChemSpider
427415
BindingDB
50097571
ChEMBL
CHEMBL1309
ZINC
ZINC000006524414
Predicted Properties
PropertyValueSource
Water Solubility0.0133 mg/mLALOGPS
logP3.71ALOGPS
logP4.15Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)7.66Chemaxon
pKa (Strongest Basic)-2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area58.56 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity73.32 m3·mol-1Chemaxon
Polarizability27.72 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon