Chemoinformaics analysis of FLAVONOL-3-O-BETA-D-GLUCOSIDE


Molecular Weight 400.383 nRot 4
Heavy Atom Molecular Weight 380.223 nRig 24
Exact Molecular Weight 400.116 nRing 4
Solubility: LogS -3.431 nHRing 2
Solubility: LogP 1.198 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 0.502
Synth 3.483
Natural Product Likeliness 1.509
NR-PPAR-gamma 0.536
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.178
Pgp-sub 0.014
HIA 0.268
CACO-2 -5.393
MDCK 0.0000476
BBB 0.521
PPB 0.83139
VDSS 0.95
FU 0.130678
CYP1A2-inh 0.071
CYP1A2-sub 0.052
CYP2c19-inh 0.014
CYP2c19-sub 0.082
CYP2c9-inh 0.009
CYP2c9-sub 0.277
CYP2d6-inh 0.003
CYP2d6-sub 0.237
CYP3a4-inh 0.003
CYP3a4-sub 0.093
CL 1.445
T12 0.31
hERG 0.01
Ames 0.529
ROA 0.043
SkinSen 0.048
Carcinogencity 0.507
EI 0.011
Respiratory 0.019
NR-Aromatase 0.913
Antiviral Yes
Prediction 0.817926