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 Fragransol D


Physiochemical Properties
Molecular Weight 370.401 nRot 5
Heavy Atom Molecular Weight 348.225 nRig 21
Exact Molecular Weight 370.142 nRing 4
Solubility: LogS -4.386 nHRing 2
Solubility: LogP 2.858 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 54.5514
nHD 1 BPOL 30.7506
Medicinal Chemistry Properties
QED 0.866
Synth 3.534
Natural Product Likeliness 1.82
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.402
HIA 0.003
CACO-2 -4.799
Distribution
MDCK 0.0000167
BBB 0.349
PPB 0.940997
VDSS 0.939
Metabolism
FU 0.0461568
CYP1A2-inh 0.366
CYP1A2-sub 0.949
CYP2c19-inh 0.668
CYP2c19-sub 0.826
CYP2c9-inh 0.656
CYP2c9-sub 0.869
CYP2d6-inh 0.702
CYP2d6-sub 0.773
CYP3a4-inh 0.924
CYP3a4-sub 0.9
Excretion
CL 9.058
T12 0.235
Toxicity
hERG 0.051
Ames 0.493
ROA 0.056
SkinSen 0.798
Carcinogencity 0.893
EI 0.043
Respiratory 0.348
NR-Aromatase 0.512
Antiviral Prediction
Antiviral Yes
Prediction 0.627427
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.