Chemoinformaics analysis of QUERCETIN-7-O-GLUCOSIDE


Molecular Weight 464.379 nRot 4
Heavy Atom Molecular Weight 444.219 nRig 24
Exact Molecular Weight 464.095 nRing 4
Solubility: LogS -3.882 nHRing 2
Solubility: LogP -0.1 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 12 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 12 No. of Arom Bond 17
nHA 12 APOL 58.0299
nHD 8 BPOL 26.1401
QED 0.229
Synth 4.017
Natural Product Likeliness 2.092
NR-PPAR-gamma 0.949
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.681
HIA 0.793
CACO-2 -6.248
MDCK 0.0000151
BBB 0.021
PPB 0.88918
VDSS 0.871
FU 0.114532
CYP1A2-inh 0.079
CYP1A2-sub 0.033
CYP2c19-inh 0.012
CYP2c19-sub 0.047
CYP2c9-inh 0.014
CYP2c9-sub 0.13
CYP2d6-inh 0.039
CYP2d6-sub 0.163
CYP3a4-inh 0.046
CYP3a4-sub 0.009
CL 3.833
T12 0.795
hERG 0.034
Ames 0.845
ROA 0.053
SkinSen 0.172
Carcinogencity 0.198
EI 0.04
Respiratory 0.028
NR-Aromatase 0.919
Antiviral Yes
Prediction 0.911671