Metabolite [+]-α-HTBZ

Name
[+]-α-HTBZ
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
IFRYDMLSGE
CAS number
Not Available
Weight
Average: 319.445
Monoisotopic: 319.214743798
Chemical Formula
C19H29NO3
InChI Key
WEQLWGNDNRARGE-DJIMGWMZSA-N
InChI
InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1
IUPAC Name
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-ol
SMILES
COC1=C(OC)C=C2[C@H]3C[C@@H](O)[C@H](CC(C)C)CN3CCC2=C1
Reactions
External Links
ChemSpider
10373604
BindingDB
50301021
ChEBI
125495
ChEMBL
CHEMBL576222
Predicted Properties
PropertyValueSource
Water Solubility0.276 mg/mLALOGPS
logP2.98ALOGPS
logP2.67ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)14.85ChemAxon
pKa (Strongest Basic)8.18ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.93 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity92.4 m3·mol-1ChemAxon
Polarizability37.75 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon