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

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Chemoinformaics analysis of EPOXYARTEMISIC-ACID


Physiochemical Properties
Molecular Weight 482.79 nRot 29
Heavy Atom Molecular Weight 424.326 nRig 2
Exact Molecular Weight 482.434 nRing 0
Solubility: LogS -4.456 nHRing 0
Solubility: LogP 10.745 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 92 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 2 APOL 91.982
nHD 2 BPOL 59.922
Medicinal Chemistry Properties
QED 0.104
Synth 1.533
Natural Product Likeliness 0.165
NR-PPAR-gamma 0.983
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.018
CACO-2 -5.298
Distribution
MDCK 0.00000668
BBB 0.001
PPB 0.987472
VDSS 0.977
Metabolism
FU 0.00290303
CYP1A2-inh 0.062
CYP1A2-sub 0.123
CYP2c19-inh 0.096
CYP2c19-sub 0.047
CYP2c9-inh 0.031
CYP2c9-sub 0.999
CYP2d6-inh 0.006
CYP2d6-sub 0.014
CYP3a4-inh 0.015
CYP3a4-sub 0.002
Excretion
CL 1.937
T12 0.326
Toxicity
hERG 0.108
Ames 0.003
ROA 0.005
SkinSen 0.955
Carcinogencity 0.032
EI 0.926
Respiratory 0.856
NR-Aromatase 0.1
Antiviral Prediction
Antiviral No
Prediction 0.637517
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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