Chemoinformaics analysis of Mangiferin-60 -O-Gallate


Molecular Weight 574.447 nRot 4
Heavy Atom Molecular Weight 552.271 nRig 30
Exact Molecular Weight 574.096 nRing 5
Solubility: LogS -4.111 nHRing 2
Solubility: LogP 0.884 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 63 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 41 No. of Aromatic Carbocycles 3
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 20
No. of Oxygen atom 15 No. of Arom Bond 22
nHA 15 APOL 70.1194
nHD 10 BPOL 29.0146
QED 0.089
Synth 4.363
Natural Product Likeliness 1.57
NR-PPAR-gamma 0.942
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.055
HIA 0.983
CACO-2 -6.503
MDCK 0.00000424
BBB 0.008
PPB 0.866266
VDSS 0.664
FU 0.239471
CYP1A2-inh 0.045
CYP1A2-sub 0.032
CYP2c19-inh 0.013
CYP2c19-sub 0.037
CYP2c9-inh 0.148
CYP2c9-sub 0.101
CYP2d6-inh 0.003
CYP2d6-sub 0.14
CYP3a4-inh 0.022
CYP3a4-sub 0.004
CL 5.924
T12 0.895
hERG 0.083
Ames 0.459
ROA 0.005
SkinSen 0.943
Carcinogencity 0.016
EI 0.852
Respiratory 0.009
NR-Aromatase 0.818
Antiviral Yes
Prediction 0.52244