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 Micromelin


Physiochemical Properties
Molecular Weight 288.255 nRot 2
Heavy Atom Molecular Weight 276.159 nRig 20
Exact Molecular Weight 288.063 nRing 4
Solubility: LogS -3.758 nHRing 3
Solubility: LogP 1.476 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 6 No. of Arom Bond 11
nHA 6 APOL 37.8635
nHD 0 BPOL 20.7185
Medicinal Chemistry Properties
QED 0.474
Synth 3.813
Natural Product Likeliness 1.921
NR-PPAR-gamma 0.387
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.494
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.753
Distribution
MDCK 0.000039
BBB 0.31
PPB 0.65099
VDSS 0.777
Metabolism
FU 0.247559
CYP1A2-inh 0.386
CYP1A2-sub 0.961
CYP2c19-inh 0.075
CYP2c19-sub 0.713
CYP2c9-inh 0.021
CYP2c9-sub 0.152
CYP2d6-inh 0.025
CYP2d6-sub 0.662
CYP3a4-inh 0.252
CYP3a4-sub 0.646
Excretion
CL 11.638
T12 0.437
Toxicity
hERG 0.021
Ames 0.299
ROA 0.203
SkinSen 0.088
Carcinogencity 0.893
EI 0.101
Respiratory 0.034
NR-Aromatase 0.831
Antiviral Prediction
Antiviral Yes
Prediction 0.770615
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.