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

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Chemoinformaics analysis of LIQUIRITINIC-ACID


Physiochemical Properties
Molecular Weight 538.461 nRot 8
Heavy Atom Molecular Weight 516.285 nRig 26
Exact Molecular Weight 538.111 nRing 4
Solubility: LogS -4.093 nHRing 1
Solubility: LogP 1.878 No. of Aliphatic Rings 1
Acid Count 2 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 39 No. of Aromatic Carbocycles 3
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 12 No. of Arom Bond 18
nHA 10 APOL 69.3834
nHD 7 BPOL 28.1466
Medicinal Chemistry Properties
QED 0.125
Synth 4.025
Natural Product Likeliness 1.36
NR-PPAR-gamma 0.912
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.632
CACO-2 -6.483
Distribution
MDCK 0.00000542
BBB 0.018
PPB 0.975242
VDSS 0.376
Metabolism
FU 0.0353972
CYP1A2-inh 0.035
CYP1A2-sub 0.035
CYP2c19-inh 0.054
CYP2c19-sub 0.036
CYP2c9-inh 0.637
CYP2c9-sub 0.969
CYP2d6-inh 0.017
CYP2d6-sub 0.147
CYP3a4-inh 0.059
CYP3a4-sub 0.049
Excretion
CL 6.227
T12 0.953
Toxicity
hERG 0.023
Ames 0.019
ROA 0.592
SkinSen 0.937
Carcinogencity 0.215
EI 0.621
Respiratory 0.021
NR-Aromatase 0.317
Antiviral Prediction
Antiviral Yes
Prediction 0.767732
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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  • Aromatic–Aromatic Interactions Database (A2ID)
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