Chemoinformaics analysis of 20(R)-Ginsenoside Rh2


Molecular Weight 608.549 nRot 7
Heavy Atom Molecular Weight 576.293 nRig 30
Exact Molecular Weight 608.174 nRing 5
Solubility: LogS -3.959 nHRing 3
Solubility: LogP -0.284 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 15 No. of Arom Bond 17
nHA 15 APOL 80.1274
nHD 8 BPOL 43.3866
QED 0.159
Synth 4.677
Natural Product Likeliness 1.86
NR-PPAR-gamma 0.956
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.989
HIA 0.854
CACO-2 -6.223
MDCK 0.0000556
BBB 0.165
PPB 0.764292
VDSS 0.689
FU 0.172994
CYP1A2-inh 0.011
CYP1A2-sub 0.063
CYP2c19-inh 0.012
CYP2c19-sub 0.088
CYP2c9-inh 0.001
CYP2c9-sub 0.497
CYP2d6-inh 0.008
CYP2d6-sub 0.174
CYP3a4-inh 0.009
CYP3a4-sub 0.008
CL 1.344
T12 0.27
hERG 0.02
Ames 0.781
ROA 0.028
SkinSen 0.013
Carcinogencity 0.747
EI 0.008
Respiratory 0.015
NR-Aromatase 0.944
Antiviral Yes
Prediction 0.838128