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 Malabathrin D


Physiochemical Properties
Molecular Weight 2055.43 nRot 14
Heavy Atom Molecular Weight 1992.93 nRig 111
Exact Molecular Weight 2054.2 nRing 16
Solubility: LogS -1.836 nHRing 5
Solubility: LogP 3.359 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 11
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 209 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 147 No. of Aromatic Carbocycles 11
nHetero 57 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 62 No. of Saturated Hetero Cycles 2
No. of Carbon atom 90 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 66
No. of Oxygen atom 57 No. of Arom Bond 66
nHA 57 APOL 237.355
nHD 31 BPOL 97.7868
Medicinal Chemistry Properties
QED 0.04
Synth 7.996
Natural Product Likeliness 0.623
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.144
Pgp-sub 0
HIA 1
CACO-2 -8.101
Distribution
MDCK 0.00000351
BBB 0
PPB 1.046
VDSS -0.558
Metabolism
FU 14.572
CYP1A2-inh 0.001
CYP1A2-sub 0
CYP2c19-inh 0.001
CYP2c19-sub 0.002
CYP2c9-inh 0.032
CYP2c9-sub 0
CYP2d6-inh 0
CYP2d6-sub 0.008
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 10.171
T12 0.989
Toxicity
hERG 0
Ames 0.016
ROA 0
SkinSen 0.981
Carcinogencity 0.001
EI 0.981
Respiratory 0
NR-Aromatase 0.026
Antiviral Prediction
Antiviral Yes
Prediction 0.729289
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.