Chemoinformaics analysis of MANGIFERIN-7-O-BETA-GLUCOSIDE


Molecular Weight 584.483 nRot 5
Heavy Atom Molecular Weight 556.259 nRig 29
Exact Molecular Weight 584.138 nRing 5
Solubility: LogS -3.365 nHRing 3
Solubility: LogP -1.864 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 25 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 16 No. of Arom Bond 16
nHA 16 APOL 73.2522
nHD 11 BPOL 35.9018
QED 0.131
Synth 4.81
Natural Product Likeliness 1.899
NR-PPAR-gamma 0.819
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.973
HIA 0.994
CACO-2 -6.4
MDCK 0.000112793
BBB 0.348
PPB 0.692468
VDSS 0.828
FU 0.255609
CYP1A2-inh 0.005
CYP1A2-sub 0.016
CYP2c19-inh 0.002
CYP2c19-sub 0.061
CYP2c9-inh 0
CYP2c9-sub 0.132
CYP2d6-inh 0
CYP2d6-sub 0.141
CYP3a4-inh 0.002
CYP3a4-sub 0.001
CL 1.342
T12 0.374
hERG 0.019
Ames 0.573
ROA 0.026
SkinSen 0.034
Carcinogencity 0.02
EI 0.005
Respiratory 0.01
NR-Aromatase 0.75
Antiviral Yes
Prediction 0.725882