Chemoinformaics analysis of quercetin 3-O-alpha-L-rhamnofuranoside


Molecular Weight 448.38 nRot 4
Heavy Atom Molecular Weight 428.22 nRig 23
Exact Molecular Weight 448.101 nRing 4
Solubility: LogS -4.273 nHRing 2
Solubility: LogP 1.062 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 11 APOL 57.2279
nHD 7 BPOL 26.1401
QED 0.275
Synth 4.099
Natural Product Likeliness 2.095
NR-PPAR-gamma 0.905
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0.142
HIA 0.133
CACO-2 -6.079
MDCK 0.00000982
BBB 0.015
PPB 0.918006
VDSS 0.766
FU 0.119092
CYP1A2-inh 0.411
CYP1A2-sub 0.077
CYP2c19-inh 0.029
CYP2c19-sub 0.048
CYP2c9-inh 0.26
CYP2c9-sub 0.555
CYP2d6-inh 0.34
CYP2d6-sub 0.181
CYP3a4-inh 0.123
CYP3a4-sub 0.015
CL 5.659
T12 0.91
hERG 0.115
Ames 0.791
ROA 0.043
SkinSen 0.876
Carcinogencity 0.054
EI 0.684
Respiratory 0.054
NR-Aromatase 0.858
Antiviral Yes
Prediction 0.828969