Chemoinformaics analysis of Flavonol 3-O-D-glucoside


Molecular Weight 400.383 nRot 4
Heavy Atom Molecular Weight 380.223 nRig 23
Exact Molecular Weight 400.116 nRing 4
Solubility: LogS -3.891 nHRing 2
Solubility: LogP 1.344 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 8 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 8 No. of Arom Bond 17
nHA 8 APOL 54.8219
nHD 4 BPOL 26.1401
QED 0.361
Synth 3.719
Natural Product Likeliness 1.941
NR-PPAR-gamma 0.27
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.036
Pgp-sub 0.346
HIA 0.018
CACO-2 -5.286
MDCK 0.0000332
BBB 0.01
PPB 0.942432
VDSS 0.94
FU 0.102415
CYP1A2-inh 0.518
CYP1A2-sub 0.702
CYP2c19-inh 0.059
CYP2c19-sub 0.055
CYP2c9-inh 0.715
CYP2c9-sub 0.639
CYP2d6-inh 0.28
CYP2d6-sub 0.161
CYP3a4-inh 0.197
CYP3a4-sub 0.136
CL 3.933
T12 0.909
hERG 0.002
Ames 0.893
ROA 0.537
SkinSen 0.29
Carcinogencity 0.75
EI 0.733
Respiratory 0.32
NR-Aromatase 0.159
Antiviral Yes
Prediction 0.817926