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 macrocarpal-b


Physiochemical Properties
Molecular Weight 610.521 nRot 6
Heavy Atom Molecular Weight 580.281 nRig 30
Exact Molecular Weight 610.153 nRing 5
Solubility: LogS -4.068 nHRing 3
Solubility: LogP -0.821 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 16 APOL 77.9258
nHD 10 BPOL 39.6442
Medicinal Chemistry Properties
QED 0.135
Synth 4.756
Natural Product Likeliness 1.918
NR-PPAR-gamma 0.94
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.988
HIA 0.901
CACO-2 -6.356
Distribution
MDCK 0.0000795
BBB 0.197
PPB 0.784157
VDSS 0.724
Metabolism
FU 0.185308
CYP1A2-inh 0.019
CYP1A2-sub 0.022
CYP2c19-inh 0.006
CYP2c19-sub 0.058
CYP2c9-inh 0.001
CYP2c9-sub 0.149
CYP2d6-inh 0.005
CYP2d6-sub 0.16
CYP3a4-inh 0.006
CYP3a4-sub 0.003
Excretion
CL 1.691
T12 0.466
Toxicity
hERG 0.008
Ames 0.768
ROA 0.041
SkinSen 0.021
Carcinogencity 0.425
EI 0.006
Respiratory 0.015
NR-Aromatase 0.893
Antiviral Prediction
Antiviral Yes
Prediction 0.795319
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.