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

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Chemoinformaics analysis of Echinacin


Physiochemical Properties
Molecular Weight 578.526 nRot 7
Heavy Atom Molecular Weight 552.318 nRig 32
Exact Molecular Weight 578.142 nRing 5
Solubility: LogS -4.418 nHRing 2
Solubility: LogP 3.603 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 42 No. of Aromatic Carbocycles 3
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 12 No. of Arom Bond 23
nHA 12 APOL 77.0606
nHD 6 BPOL 34.7634
Medicinal Chemistry Properties
QED 0.138
Synth 4.081
Natural Product Likeliness 1.535
NR-PPAR-gamma 0.971
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0.915
HIA 0.391
CACO-2 -6.134
Distribution
MDCK 0.0000178
BBB 0.012
PPB 1.0084
VDSS 0.626
Metabolism
FU 0.0182217
CYP1A2-inh 0.681
CYP1A2-sub 0.036
CYP2c19-inh 0.453
CYP2c19-sub 0.052
CYP2c9-inh 0.644
CYP2c9-sub 0.914
CYP2d6-inh 0.803
CYP2d6-sub 0.449
CYP3a4-inh 0.559
CYP3a4-sub 0.089
Excretion
CL 4.379
T12 0.667
Toxicity
hERG 0.217
Ames 0.684
ROA 0.039
SkinSen 0.956
Carcinogencity 0.516
EI 0.308
Respiratory 0.029
NR-Aromatase 0.889
Antiviral Prediction
Antiviral Yes
Prediction 0.623589
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