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Chemoinformaics analysis of ginsenoside ng r 2


Physiochemical Properties
Molecular Weight 770.998 nRot 9
Heavy Atom Molecular Weight 700.438 nRig 33
Exact Molecular Weight 770.482 nRing 6
Solubility: LogS -3.254 nHRing 2
Solubility: LogP 3.314 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 124 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 54 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 2
No. of Carbon atom 41 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 125.572
nHD 9 BPOL 77.1685
Medicinal Chemistry Properties
QED 0.121
Synth 5.978
Natural Product Likeliness 2.986
NR-PPAR-gamma 0.019
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.997
Pgp-sub 0.573
HIA 0.79
CACO-2 -5.489
Distribution
MDCK 0.000057
BBB 0.027
PPB 0.782745
VDSS 0.298
Metabolism
FU 0.0854844
CYP1A2-inh 0.001
CYP1A2-sub 0.108
CYP2c19-inh 0.001
CYP2c19-sub 0.456
CYP2c9-inh 0.004
CYP2c9-sub 0.024
CYP2d6-inh 0.003
CYP2d6-sub 0.071
CYP3a4-inh 0.055
CYP3a4-sub 0.068
Excretion
CL 0.786
T12 0.619
Toxicity
hERG 0.213
Ames 0.059
ROA 0.221
SkinSen 0.866
Carcinogencity 0.009
EI 0.011
Respiratory 0.921
NR-Aromatase 0.671
Antiviral Prediction
Antiviral Yes
Prediction 0.842757
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