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

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Chemoinformaics analysis of SIBIRICOSIDE A


Physiochemical Properties
Molecular Weight 1227.35 nRot 19
Heavy Atom Molecular Weight 1132.6 nRig 54
Exact Molecular Weight 1226.59 nRing 10
Solubility: LogS -0.442 nHRing 6
Solubility: LogP -2.278 No. of Aliphatic Rings 10
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 179 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 85 No. of Aromatic Carbocycles 0
nHetero 28 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 94 No. of Saturated Hetero Cycles 6
No. of Carbon atom 57 No. of Saturated Rings 9
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 28 No. of Arom Bond 0
nHA 28 APOL 180.325
nHD 16 BPOL 115.133
Medicinal Chemistry Properties
QED 0.054
Synth 7.312
Natural Product Likeliness 1.879
NR-PPAR-gamma 0.228
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.083
Pgp-sub 0.121
HIA 1
CACO-2 -6.362
Distribution
MDCK 0.00150887
BBB 0.185
PPB 0.308508
VDSS -0.586
Metabolism
FU 0.144273
CYP1A2-inh 0
CYP1A2-sub 0.018
CYP2c19-inh 0
CYP2c19-sub 0.042
CYP2c9-inh 0
CYP2c9-sub 0.024
CYP2d6-inh 0
CYP2d6-sub 0.052
CYP3a4-inh 0.001
CYP3a4-sub 0.002
Excretion
CL 0.035
T12 0.028
Toxicity
hERG 0.01
Ames 0.049
ROA 0.947
SkinSen 0
Carcinogencity 0.027
EI 0.001
Respiratory 0.003
NR-Aromatase 0.667
Antiviral Prediction
Antiviral Yes
Prediction 0.869714
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A database of all the medicinal plants having PAN India presence.
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