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

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Chemoinformaics analysis of Glycoside


Physiochemical Properties
Molecular Weight 650.587 nRot 10
Heavy Atom Molecular Weight 612.283 nRig 26
Exact Molecular Weight 650.217 nRing 4
Solubility: LogS -0.566 nHRing 3
Solubility: LogP -1.79 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 83 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 45 No. of Aromatic Carbocycles 1
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 3
No. of Carbon atom 26 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 17 No. of Arom Bond 6
nHA 17 APOL 84.5921
nHD 9 BPOL 51.1419
Medicinal Chemistry Properties
QED 0.085
Synth 4.993
Natural Product Likeliness 1.074
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.007
Pgp-sub 0.987
HIA 0.995
CACO-2 -6.259
Distribution
MDCK 0.000441999
BBB 0.394
PPB 0.182992
VDSS 0.378
Metabolism
FU 0.52468
CYP1A2-inh 0
CYP1A2-sub 0.01
CYP2c19-inh 0.01
CYP2c19-sub 0.106
CYP2c9-inh 0
CYP2c9-sub 0.086
CYP2d6-inh 0.001
CYP2d6-sub 0.114
CYP3a4-inh 0.008
CYP3a4-sub 0.006
Excretion
CL 1.17
T12 0.322
Toxicity
hERG 0.043
Ames 0.13
ROA 0.039
SkinSen 0.011
Carcinogencity 0.517
EI 0.003
Respiratory 0.007
NR-Aromatase 0.012
Antiviral Prediction
Antiviral Yes
Prediction 0.606351
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A database of all the medicinal plants having PAN India presence.
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