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

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Chemoinformaics analysis of Stellariose


Physiochemical Properties
Molecular Weight 828.72 nRot 14
Heavy Atom Molecular Weight 776.304 nRig 29
Exact Molecular Weight 828.275 nRing 5
Solubility: LogS 1.132 nHRing 5
Solubility: LogP -5.788 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 108 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 56 No. of Aromatic Carbocycles 0
nHetero 26 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 5
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 26 No. of Arom Bond 0
nHA 26 APOL 105.625
nHD 17 BPOL 67.7908
Medicinal Chemistry Properties
QED 0.077
Synth 5.833
Natural Product Likeliness 1.259
NR-PPAR-gamma 0.02
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.908
HIA 1
CACO-2 -6.436
Distribution
MDCK 0.00266418
BBB 0.446
PPB -0.0122514
VDSS -0.245
Metabolism
FU 0.546671
CYP1A2-inh 0
CYP1A2-sub 0.001
CYP2c19-inh 0
CYP2c19-sub 0.035
CYP2c9-inh 0
CYP2c9-sub 0.018
CYP2d6-inh 0
CYP2d6-sub 0.032
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL -0.041
T12 0.337
Toxicity
hERG 0.117
Ames 0.053
ROA 0.05
SkinSen 0.002
Carcinogencity 0.003
EI 0.003
Respiratory 0.001
NR-Aromatase 0.057
Antiviral Prediction
Antiviral Yes
Prediction 0.658274
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A database of all the medicinal plants having PAN India presence.
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