Chemoinformaics analysis of quercetin 3-O-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside


Molecular Weight 610.521 nRot 6
Heavy Atom Molecular Weight 580.281 nRig 30
Exact Molecular Weight 610.153 nRing 5
Solubility: LogS -4.048 nHRing 3
Solubility: LogP -0.123 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 16 APOL 77.9258
nHD 10 BPOL 39.6442
QED 0.14
Synth 4.777
Natural Product Likeliness 2.238
NR-PPAR-gamma 0.489
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.016
Pgp-sub 0.992
HIA 0.882
CACO-2 -6.472
MDCK 0.0000223
BBB 0.043
PPB 0.863836
VDSS 0.683
FU 0.169519
CYP1A2-inh 0.094
CYP1A2-sub 0.035
CYP2c19-inh 0.023
CYP2c19-sub 0.048
CYP2c9-inh 0.012
CYP2c9-sub 0.137
CYP2d6-inh 0.042
CYP2d6-sub 0.136
CYP3a4-inh 0.047
CYP3a4-sub 0.004
CL 1.476
T12 0.805
hERG 0.252
Ames 0.834
ROA 0.031
SkinSen 0.881
Carcinogencity 0.037
EI 0.315
Respiratory 0.021
NR-Aromatase 0.842
Antiviral Yes
Prediction 0.795319