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

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Chemoinformaics analysis of CHEBULAGIC-ACID


Physiochemical Properties
Molecular Weight 954.664 nRot 4
Heavy Atom Molecular Weight 924.424 nRig 56
Exact Molecular Weight 954.097 nRing 8
Solubility: LogS -3.62 nHRing 4
Solubility: LogP 0.921 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 98 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 68 No. of Aromatic Carbocycles 4
nHetero 27 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 41 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 27 No. of Arom Bond 24
nHA 26 APOL 110.128
nHD 13 BPOL 48.3242
Medicinal Chemistry Properties
QED 0.051
Synth 7.315
Natural Product Likeliness 1.338
NR-PPAR-gamma 0.271
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.004
HIA 0.998
CACO-2 -6.965
Distribution
MDCK 0.00000497
BBB 0
PPB 0.856464
VDSS 0.484
Metabolism
FU 0.398247
CYP1A2-inh 0.005
CYP1A2-sub 0.006
CYP2c19-inh 0.006
CYP2c19-sub 0.018
CYP2c9-inh 0.289
CYP2c9-sub 0.022
CYP2d6-inh 0
CYP2d6-sub 0.046
CYP3a4-inh 0.005
CYP3a4-sub 0.001
Excretion
CL 4.962
T12 0.978
Toxicity
hERG 0.003
Ames 0.075
ROA 0
SkinSen 0.885
Carcinogencity 0.016
EI 0.894
Respiratory 0.001
NR-Aromatase 0.271
Antiviral Prediction
Antiviral Yes
Prediction 0.709689
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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