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

  • Home
  • About
  • Features
  • Search
    • Name
    • Therapeutics
    • Family
    • Phytochemicals
    • Natural Product Classes
  • Team
  • Contact

Chemoinformaics analysis of LUCIDENIC-ACID-J


Physiochemical Properties
Molecular Weight 490.593 nRot 5
Heavy Atom Molecular Weight 452.289 nRig 25
Exact Molecular Weight 490.257 nRing 4
Solubility: LogS -3.885 nHRing 0
Solubility: LogP 1.232 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 73 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 7 APOL 76.8441
nHD 4 BPOL 41.5939
Medicinal Chemistry Properties
QED 0.497
Synth 5.134
Natural Product Likeliness 2.207
NR-PPAR-gamma 0.573
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.466
Pgp-sub 0.025
HIA 0.072
CACO-2 -5.529
Distribution
MDCK 0.00003
BBB 0.279
PPB 0.715955
VDSS 0.339
Metabolism
FU 0.225795
CYP1A2-inh 0.001
CYP1A2-sub 0.352
CYP2c19-inh 0.004
CYP2c19-sub 0.846
CYP2c9-inh 0.007
CYP2c9-sub 0.72
CYP2d6-inh 0
CYP2d6-sub 0.134
CYP3a4-inh 0.024
CYP3a4-sub 0.161
Excretion
CL 11.521
T12 0.559
Toxicity
hERG 0.002
Ames 0.01
ROA 0.799
SkinSen 0.018
Carcinogencity 0.032
EI 0.008
Respiratory 0.178
NR-Aromatase 0.122
Antiviral Prediction
Antiviral Yes
Prediction 0.747755
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)

Useful Links

  • CSIR-NEIST
  • CSIR
  • More Links

© Copyrights CSIR-NEIST. All rights reserved.