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

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Chemoinformaics analysis of NOTOGINSENOSIDE-R-1


Physiochemical Properties
Molecular Weight 616.572 nRot 8
Heavy Atom Molecular Weight 584.316 nRig 31
Exact Molecular Weight 616.179 nRing 5
Solubility: LogS -1.809 nHRing 3
Solubility: LogP 0.749 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 76 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 44 No. of Aromatic Carbocycles 1
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 14 No. of Arom Bond 6
nHA 14 APOL 82.6654
nHD 5 BPOL 45.1226
Medicinal Chemistry Properties
QED 0.109
Synth 5.714
Natural Product Likeliness 2.157
NR-PPAR-gamma 0.436
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.037
HIA 0.967
CACO-2 -5.854
Distribution
MDCK 0.0000751
BBB 0.186
PPB 0.73884
VDSS 0.521
Metabolism
FU 0.168094
CYP1A2-inh 0.009
CYP1A2-sub 0.083
CYP2c19-inh 0.079
CYP2c19-sub 0.129
CYP2c9-inh 0.1
CYP2c9-sub 0.093
CYP2d6-inh 0.009
CYP2d6-sub 0.115
CYP3a4-inh 0.575
CYP3a4-sub 0.266
Excretion
CL 1.569
T12 0.45
Toxicity
hERG 0.068
Ames 0.48
ROA 0.794
SkinSen 0.063
Carcinogencity 0.902
EI 0.004
Respiratory 0.869
NR-Aromatase 0.618
Antiviral Prediction
Antiviral Yes
Prediction 0.729768
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A database of all the medicinal plants having PAN India presence.
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