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 Molephantinin


Physiochemical Properties
Molecular Weight 360.406 nRot 2
Heavy Atom Molecular Weight 336.214 nRig 12
Exact Molecular Weight 360.157 nRing 2
Solubility: LogS -5.456 nHRing 1
Solubility: LogP 4.002 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 54.215
nHD 1 BPOL 30.153
Medicinal Chemistry Properties
QED 0.512
Synth 2.08
Natural Product Likeliness 0.125
NR-PPAR-gamma 0.158
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.016
Pgp-sub 0
HIA 0.02
CACO-2 -4.507
Distribution
MDCK 0.0000123
BBB 0.812
PPB 0.938984
VDSS 1.815
Metabolism
FU 0.0337944
CYP1A2-inh 0.761
CYP1A2-sub 0.665
CYP2c19-inh 0.983
CYP2c19-sub 0.07
CYP2c9-inh 0.965
CYP2c9-sub 0.269
CYP2d6-inh 0.13
CYP2d6-sub 0.415
CYP3a4-inh 0.619
CYP3a4-sub 0.714
Excretion
CL 12.867
T12 0.288
Toxicity
hERG 0.312
Ames 0.788
ROA 0.019
SkinSen 0.965
Carcinogencity 0.172
EI 0.99
Respiratory 0.972
NR-Aromatase 0.087
Antiviral Prediction
Antiviral Yes
Prediction 0.611894
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.