Metabolite BIBF 1202 glucuronide

Name
BIBF 1202 glucuronide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 688.714
Monoisotopic: 688.261867444
Chemical Formula
C35H38N5O10
InChI Key
CNCQPKOQRWNHEB-DQSJHHFOSA-N
InChI
InChI=1S/C35H38N5O10/c1-38-14-16-40(17-15-38)19-26(41)39(2)23-11-9-22(10-12-23)36-28(20-6-4-3-5-7-20)27-24-13-8-21(18-25(24)37-32(27)44)34(47)50-35(48)30(43)29(42)31(49-50)33(45)46/h3-13,18,29-31,35-36,42-43,48H,14-17,19H2,1-2H3,(H,37,44)(H,45,46)/b28-27-
IUPAC Name
4,5,6-trihydroxy-1-[(3Z)-2-hydroxy-3-[({4-[N-methyl-2-(4-methylpiperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]-3H-indole-6-carbonyl]-1λ³,2-dioxane-3-carboxylic acid
SMILES
CN(C(=O)CN1CCN(C)CC1)C1=CC=C(N\C(=C2/C(O)=NC3=C2C=CC(=C3)C(=O)[O]2OC(C(O)C(O)C2O)C(O)=O)C2=CC=CC=C2)C=C1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-247.12283
predicted
DeepCCS 1.0 (2019)
[M+H]+248.94774
predicted
DeepCCS 1.0 (2019)
[M+Na]+254.69589
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.186 mg/mLALOGPS
logP2.21ALOGPS
logS-3.6ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area209.29 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity195.48 m3·mol-1Chemaxon
Polarizability70.73 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon