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

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Chemoinformaics analysis of TRAGOPOGONOSIDE E


Physiochemical Properties
Molecular Weight 1105.23 nRot 11
Heavy Atom Molecular Weight 1020.56 nRig 52
Exact Molecular Weight 1104.54 nRing 9
Solubility: LogS -2.658 nHRing 4
Solubility: LogP 0.539 No. of Aliphatic Rings 9
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 161 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 77 No. of Aromatic Carbocycles 0
nHetero 24 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 84 No. of Saturated Hetero Cycles 4
No. of Carbon atom 53 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 24 No. of Arom Bond 0
nHA 23 APOL 163.769
nHD 14 BPOL 99.8934
Medicinal Chemistry Properties
QED 0.059
Synth 6.866
Natural Product Likeliness 2.279
NR-PPAR-gamma 0.074
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.188
Pgp-sub 0.273
HIA 0.991
CACO-2 -6.457
Distribution
MDCK 0.000216823
BBB 0.205
PPB 0.585475
VDSS 0.076
Metabolism
FU 0.179098
CYP1A2-inh 0
CYP1A2-sub 0.021
CYP2c19-inh 0.001
CYP2c19-sub 0.057
CYP2c9-inh 0
CYP2c9-sub 0.016
CYP2d6-inh 0.003
CYP2d6-sub 0.058
CYP3a4-inh 0.026
CYP3a4-sub 0.001
Excretion
CL -0.018
T12 0.708
Toxicity
hERG 0.059
Ames 0.093
ROA 0.126
SkinSen 0.057
Carcinogencity 0.027
EI 0.007
Respiratory 0.517
NR-Aromatase 0.701
Antiviral Prediction
Antiviral Yes
Prediction 0.81164
OSADHI

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

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