OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of gypenoside ii


Physiochemical Properties
Molecular Weight 1239.45 nRot 17
Heavy Atom Molecular Weight 1136.63 nRig 51
Exact Molecular Weight 1238.67 nRing 9
Solubility: LogS -2.925 nHRing 5
Solubility: LogP 2.211 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 188 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 86 No. of Aromatic Carbocycles 0
nHetero 26 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 102 No. of Saturated Hetero Cycles 5
No. of Carbon atom 60 No. of Saturated Rings 9
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 26 No. of Arom Bond 0
nHA 26 APOL 189.065
nHD 16 BPOL 119.687
Medicinal Chemistry Properties
QED 0.054
Synth 7.323
Natural Product Likeliness 1.911
NR-PPAR-gamma 0.066
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.984
Pgp-sub 0.114
HIA 1
CACO-2 -6.12
Distribution
MDCK 0.000395709
BBB 0.005
PPB 0.752451
VDSS -0.466
Metabolism
FU 0.11034
CYP1A2-inh 0
CYP1A2-sub 0.086
CYP2c19-inh 0
CYP2c19-sub 0.072
CYP2c9-inh 0
CYP2c9-sub 0.001
CYP2d6-inh 0.001
CYP2d6-sub 0.038
CYP3a4-inh 0.004
CYP3a4-sub 0.001
Excretion
CL -0.268
T12 0.576
Toxicity
hERG 0.158
Ames 0.059
ROA 0.09
SkinSen 0.893
Carcinogencity 0.006
EI 0.007
Respiratory 0.364
NR-Aromatase 0.643
Antiviral Prediction
Antiviral Yes
Prediction 0.859536
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