Metabolite 12-Hydroxynevirapine

Name
12-Hydroxynevirapine
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 282.2973
Monoisotopic: 282.111675712
Chemical Formula
C15H14N4O2
InChI Key
SEBABOMFNCVZGF-UHFFFAOYSA-N
InChI
InChI=1S/C15H14N4O2/c20-8-9-5-7-17-14-12(9)18-15(21)11-2-1-6-16-13(11)19(14)10-3-4-10/h1-2,5-7,10,20H,3-4,8H2,(H,18,21)
IUPAC Name
2-cyclopropyl-7-(hydroxymethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-ol
SMILES
OCC1=C2N=C(O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1
Reactions
External Links
Human Metabolome Database
HMDB0013911
ChemSpider
399285
BindingDB
1577
ChEMBL
CHEMBL39343
Predicted Properties
PropertyValueSource
Water Solubility0.426 mg/mLALOGPS
logP0.9ALOGPS
logP1.93ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)4.3ChemAxon
pKa (Strongest Basic)1.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area81.84 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity80.01 m3·mol-1ChemAxon
Polarizability28.9 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon