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

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Chemoinformaics analysis of CHEBULINIC-ACID


Physiochemical Properties
Molecular Weight 184.103 nRot 2
Heavy Atom Molecular Weight 180.071 nRig 9
Exact Molecular Weight 184.001 nRing 1
Solubility: LogS -1.122 nHRing 1
Solubility: LogP 0.728 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 4 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 4 APOL 19.1692
nHD 2 BPOL 8.35283
Medicinal Chemistry Properties
QED 0.672
Synth 2.475
Natural Product Likeliness 0.513
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.01
HIA 0.558
CACO-2 -5.019
Distribution
MDCK 0.000033
BBB 0.045
PPB 0.60942
VDSS 0.338
Metabolism
FU 0.38823
CYP1A2-inh 0.031
CYP1A2-sub 0.058
CYP2c19-inh 0.039
CYP2c19-sub 0.033
CYP2c9-inh 0.016
CYP2c9-sub 0.078
CYP2d6-inh 0.03
CYP2d6-sub 0.075
CYP3a4-inh 0.017
CYP3a4-sub 0.015
Excretion
CL 1.541
T12 0.948
Toxicity
hERG 0.045
Ames 0.031
ROA 0.056
SkinSen 0.479
Carcinogencity 0.026
EI 0.99
Respiratory 0.34
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.859715
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

  • Molecular Property Diagnostic Suite (MPDS)
  • North East India Medicinal Plant Database (NEI-MPDB)
  • Aromatic–Aromatic Interactions Database (A2ID)
  • Cation Aromatic Database (CAD)

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