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

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Chemoinformaics analysis of REBAUDIOSIDE A


Physiochemical Properties
Molecular Weight 967.021 nRot 12
Heavy Atom Molecular Weight 896.461 nRig 45
Exact Molecular Weight 966.431 nRing 8
Solubility: LogS -0.219 nHRing 4
Solubility: LogP -2.786 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 137 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 67 No. of Aromatic Carbocycles 0
nHetero 23 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 4
No. of Carbon atom 44 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 23 No. of Arom Bond 0
nHA 23 APOL 138.602
nHD 14 BPOL 84.9805
Medicinal Chemistry Properties
QED 0.049
Synth 7.606
Natural Product Likeliness 1.527
NR-PPAR-gamma 0.244
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.029
Pgp-sub 0.556
HIA 1
CACO-2 -6.668
Distribution
MDCK 0.00089104
BBB 0.327
PPB 0.239907
VDSS -0.071
Metabolism
FU 0.340155
CYP1A2-inh 0
CYP1A2-sub 0.079
CYP2c19-inh 0
CYP2c19-sub 0.066
CYP2c9-inh 0
CYP2c9-sub 0.021
CYP2d6-inh 0
CYP2d6-sub 0.052
CYP3a4-inh 0.029
CYP3a4-sub 0
Excretion
CL 0.332
T12 0.098
Toxicity
hERG 0.003
Ames 0.1
ROA 0.274
SkinSen 0
Carcinogencity 0.021
EI 0.001
Respiratory 0.004
NR-Aromatase 0.752
Antiviral Prediction
Antiviral Yes
Prediction 0.840235
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A database of all the medicinal plants having PAN India presence.
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