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

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Chemoinformaics analysis of Glucoerysimoside


Physiochemical Properties
Molecular Weight 858.928 nRot 10
Heavy Atom Molecular Weight 796.432 nRig 44
Exact Molecular Weight 858.389 nRing 8
Solubility: LogS -2.746 nHRing 4
Solubility: LogP -0.433 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 122 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 60 No. of Aromatic Carbocycles 0
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 62 No. of Saturated Hetero Cycles 3
No. of Carbon atom 41 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 19 No. of Arom Bond 0
nHA 19 APOL 125.049
nHD 10 BPOL 76.0868
Medicinal Chemistry Properties
QED 0.093
Synth 6.329
Natural Product Likeliness 2.292
NR-PPAR-gamma 0.803
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 1
HIA 0.995
CACO-2 -6.932
Distribution
MDCK 0.000199848
BBB 0.214
PPB 0.430654
VDSS 0.32
Metabolism
FU 0.233498
CYP1A2-inh 0
CYP1A2-sub 0.803
CYP2c19-inh 0.002
CYP2c19-sub 0.061
CYP2c9-inh 0
CYP2c9-sub 0.014
CYP2d6-inh 0
CYP2d6-sub 0.034
CYP3a4-inh 0.193
CYP3a4-sub 0.036
Excretion
CL 0.48
T12 0.729
Toxicity
hERG 0.234
Ames 0.096
ROA 0.236
SkinSen 0.838
Carcinogencity 0.48
EI 0.006
Respiratory 0.971
NR-Aromatase 0.953
Antiviral Prediction
Antiviral Yes
Prediction 0.860821
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A database of all the medicinal plants having PAN India presence.
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