Metabolite Hydroxy Ritonavir

Name
Hydroxy Ritonavir
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
JN1D7K606N
CAS number
Not Available
Weight
Average: 736.944
Monoisotopic: 736.307674678
Chemical Formula
C37H48N6O6S2
InChI Key
CLEDZMPJHBBTNZ-QJANCWQKSA-N
InChI
InChI=1S/C37H48N6O6S2/c1-24(2)32(42-35(46)43(5)20-28-22-50-34(40-28)37(3,4)48)33(45)39-27(16-25-12-8-6-9-13-25)18-31(44)30(17-26-14-10-7-11-15-26)41-36(47)49-21-29-19-38-23-51-29/h6-15,19,22-24,27,30-32,44,48H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t27-,30-,31-,32-/m0/s1
IUPAC Name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-2-[({[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl}(methyl)carbamoyl)amino]-3-methylbutanamido]-1,6-diphenylhexan-2-yl]carbamate
SMILES
CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)(C)O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1
Reactions
Human Metabolome Database
HMDB0061044
ChemSpider
30778616
ChEMBL
CHEMBL3544628
ZINC
ZINC000072131413
Predicted Properties
PropertyValueSource
Water Solubility0.00175 mg/mLALOGPS
logP3.63ALOGPS
logP4.16ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)13.18ChemAxon
pKa (Strongest Basic)2.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area166.01 Å2ChemAxon
Rotatable Bond Count18ChemAxon
Refractivity196.3 m3·mol-1ChemAxon
Polarizability77.11 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon