Chemoinformaics analysis of (20R)-Ginsenoside Rg3


Molecular Weight 634.854 nRot 5
Heavy Atom Molecular Weight 580.422 nRig 35
Exact Molecular Weight 634.387 nRing 6
Solubility: LogS -4.052 nHRing 0
Solubility: LogP 5.373 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 100 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 46 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 6 APOL 106.751
nHD 4 BPOL 57.6452
QED 0.154
Synth 5.142
Natural Product Likeliness 2.75
NR-PPAR-gamma 0.974
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.072
Pgp-sub 0.001
HIA 0.026
CACO-2 -5.418
MDCK 0.0000162
BBB 0.678
PPB 0.99809
VDSS 0.877
FU 0.0186977
CYP1A2-inh 0.007
CYP1A2-sub 0.37
CYP2c19-inh 0.028
CYP2c19-sub 0.818
CYP2c9-inh 0.115
CYP2c9-sub 0.596
CYP2d6-inh 0.033
CYP2d6-sub 0.222
CYP3a4-inh 0.152
CYP3a4-sub 0.352
CL 4.525
T12 0.063
hERG 0.008
Ames 0.009
ROA 0.119
SkinSen 0.03
Carcinogencity 0.063
EI 0.105
Respiratory 0.977
NR-Aromatase 0.914
Antiviral Yes
Prediction 0.833916