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 Marmin


Physiochemical Properties
Molecular Weight 332.396 nRot 7
Heavy Atom Molecular Weight 308.204 nRig 13
Exact Molecular Weight 332.162 nRing 2
Solubility: LogS -3.084 nHRing 1
Solubility: LogP 3.036 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 5 APOL 51.743
nHD 2 BPOL 28.417
Medicinal Chemistry Properties
QED 0.602
Synth 3.11
Natural Product Likeliness 1.611
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.31
Pgp-sub 0.89
HIA 0.012
CACO-2 -4.732
Distribution
MDCK 0.0000212
BBB 0.041
PPB 0.906297
VDSS 1.48
Metabolism
FU 0.0748315
CYP1A2-inh 0.529
CYP1A2-sub 0.705
CYP2c19-inh 0.492
CYP2c19-sub 0.193
CYP2c9-inh 0.473
CYP2c9-sub 0.916
CYP2d6-inh 0.169
CYP2d6-sub 0.854
CYP3a4-inh 0.046
CYP3a4-sub 0.258
Excretion
CL 11.248
T12 0.264
Toxicity
hERG 0.049
Ames 0.027
ROA 0.111
SkinSen 0.202
Carcinogencity 0.849
EI 0.188
Respiratory 0.037
NR-Aromatase 0.226
Antiviral Prediction
Antiviral Yes
Prediction 0.630842
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.