Metabolite 2-Hydroxynevirapine

Name
2-Hydroxynevirapine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 282.2973
Monoisotopic: 282.111675712
Chemical Formula
C15H14N4O2
InChI Key
LFZSOJABLBVGRJ-UHFFFAOYSA-N
InChI
InChI=1S/C15H14N4O2/c1-8-7-11(20)17-14-12(8)18-15(21)10-3-2-6-16-13(10)19(14)9-4-5-9/h2-3,6-7,9H,4-5H2,1H3,(H,17,20)(H,18,21)
IUPAC Name
2-cyclopropyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-5,10-diol
SMILES
CC1=CC(O)=NC2=C1N=C(O)C1=C(N=CC=C1)N2C1CC1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0gyx-1890000000-d6054af1eebe72c5c4b6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-798715752a4a3c339a05
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-f157ba39f1f9e1d7055f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-bcc3147a7fe79d13581f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-2063123693619e509314
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01vo-3590000000-e8804974bf508f4f4010
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05ec-1980000000-8d84cb68735fab1014a1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-f157ba39f1f9e1d7055f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-c4e2abbac4b535b21dd9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-49a54a06024a7053850e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-48001ffc06e5e8d465bb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0059-1690000000-71f18643be1b39d3f4c2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1590000000-9a06bafe55c6cc0782ec
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-172.0264913
predicted
DarkChem Lite v0.1.0
[M-H]-172.1450913
predicted
DarkChem Lite v0.1.0
[M-H]-172.0264913
predicted
DarkChem Lite v0.1.0
[M-H]-172.1450913
predicted
DarkChem Lite v0.1.0
[M-H]-174.15282
predicted
DeepCCS 1.0 (2019)
[M-H]-174.15282
predicted
DeepCCS 1.0 (2019)
[M+H]+173.0179913
predicted
DarkChem Lite v0.1.0
[M+H]+172.9492913
predicted
DarkChem Lite v0.1.0
[M+H]+173.0179913
predicted
DarkChem Lite v0.1.0
[M+H]+172.9492913
predicted
DarkChem Lite v0.1.0
[M+H]+176.51082
predicted
DeepCCS 1.0 (2019)
[M+H]+176.51082
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.7986913
predicted
DarkChem Lite v0.1.0
[M+Na]+172.7730913
predicted
DarkChem Lite v0.1.0
[M+Na]+172.7986913
predicted
DarkChem Lite v0.1.0
[M+Na]+172.7730913
predicted
DarkChem Lite v0.1.0
[M+Na]+182.63042
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.63042
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013912
ChemSpider
9025755
ChEMBL
CHEMBL4644621
ZINC
ZINC000022060952
Predicted Properties
PropertyValueSource
Water Solubility0.339 mg/mLALOGPS
logP1.71ALOGPS
logP3.51Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)4.24Chemaxon
pKa (Strongest Basic)1.65Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area81.84 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity80.53 m3·mol-1Chemaxon
Polarizability28.99 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon