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

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Chemoinformaics analysis of ECHINATICIN


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 -4.323 nHRing 2
Solubility: LogP 3.464 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 4.127
Natural Product Likeliness 1.763
NR-PPAR-gamma 0.976
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0.345
HIA 0.807
CACO-2 -6.169
Distribution
MDCK 0.0000113
BBB 0.018
PPB 0.997872
VDSS 0.582
Metabolism
FU 0.0166654
CYP1A2-inh 0.15
CYP1A2-sub 0.03
CYP2c19-inh 0.188
CYP2c19-sub 0.053
CYP2c9-inh 0.543
CYP2c9-sub 0.863
CYP2d6-inh 0.661
CYP2d6-sub 0.391
CYP3a4-inh 0.541
CYP3a4-sub 0.108
Excretion
CL 4.551
T12 0.639
Toxicity
hERG 0.199
Ames 0.589
ROA 0.044
SkinSen 0.866
Carcinogencity 0.457
EI 0.015
Respiratory 0.027
NR-Aromatase 0.936
Antiviral Prediction
Antiviral Yes
Prediction 0.623589
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

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