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

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Chemoinformaics analysis of Echinacoside


Physiochemical Properties
Molecular Weight 786.733 nRot 13
Heavy Atom Molecular Weight 740.365 nRig 32
Exact Molecular Weight 786.258 nRing 5
Solubility: LogS -1.243 nHRing 3
Solubility: LogP -1.514 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 101 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 55 No. of Aromatic Carbocycles 2
nHetero 20 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 3
No. of Carbon atom 35 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 20 No. of Arom Bond 12
nHA 20 APOL 105.162
nHD 12 BPOL 59.1675
Medicinal Chemistry Properties
QED 0.054
Synth 5.372
Natural Product Likeliness 1.605
NR-PPAR-gamma 0.954
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.962
HIA 1
CACO-2 -6.559
Distribution
MDCK 0.000208678
BBB 0.332
PPB 0.863508
VDSS 0.195
Metabolism
FU 0.290638
CYP1A2-inh 0.001
CYP1A2-sub 0.007
CYP2c19-inh 0.012
CYP2c19-sub 0.049
CYP2c9-inh 0
CYP2c9-sub 0.355
CYP2d6-inh 0.001
CYP2d6-sub 0.151
CYP3a4-inh 0.009
CYP3a4-sub 0.003
Excretion
CL 0.301
T12 0.605
Toxicity
hERG 0.014
Ames 0.185
ROA 0.082
SkinSen 0.146
Carcinogencity 0.056
EI 0.004
Respiratory 0.006
NR-Aromatase 0.879
Antiviral Prediction
Antiviral Yes
Prediction 0.703124
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