Chemoinformaics analysis of Isoquercitrin 6-O-gallate


Molecular Weight 464.379 nRot 4
Heavy Atom Molecular Weight 444.219 nRig 24
Exact Molecular Weight 464.095 nRing 4
Solubility: LogS -3.871 nHRing 2
Solubility: LogP -0.17 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 4.008
Natural Product Likeliness 2.16
NR-PPAR-gamma 0.919
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.572
HIA 0.766
CACO-2 -6.206
MDCK 0.0000125
BBB 0.044
PPB 0.864122
VDSS 0.904
FU 0.151067
CYP1A2-inh 0.073
CYP1A2-sub 0.036
CYP2c19-inh 0.014
CYP2c19-sub 0.047
CYP2c9-inh 0.013
CYP2c9-sub 0.321
CYP2d6-inh 0.05
CYP2d6-sub 0.179
CYP3a4-inh 0.064
CYP3a4-sub 0.01
CL 5.369
T12 0.842
hERG 0.017
Ames 0.809
ROA 0.073
SkinSen 0.163
Carcinogencity 0.043
EI 0.056
Respiratory 0.025
NR-Aromatase 0.889
Antiviral Yes
Prediction 0.876218