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 dicerandrol A


Physiochemical Properties
Molecular Weight 666.632 nRot 5
Heavy Atom Molecular Weight 632.36 nRig 38
Exact Molecular Weight 666.195 nRing 6
Solubility: LogS -3.901 nHRing 2
Solubility: LogP 2.348 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 82 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 48 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 14 No. of Arom Bond 12
nHA 14 APOL 90.679
nHD 6 BPOL 44.525
Medicinal Chemistry Properties
QED 0.264
Synth 5.495
Natural Product Likeliness 1.154
NR-PPAR-gamma 0.837
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.726
Pgp-sub 0.983
HIA 0.797
CACO-2 -5.618
Distribution
MDCK 0.00000885
BBB 0.004
PPB 0.902187
VDSS 0.502
Metabolism
FU 0.0722364
CYP1A2-inh 0.024
CYP1A2-sub 0.063
CYP2c19-inh 0.013
CYP2c19-sub 0.063
CYP2c9-inh 0.033
CYP2c9-sub 0.236
CYP2d6-inh 0.041
CYP2d6-sub 0.133
CYP3a4-inh 0.575
CYP3a4-sub 0.256
Excretion
CL 1.426
T12 0.044
Toxicity
hERG 0.022
Ames 0.011
ROA 0.998
SkinSen 0.033
Carcinogencity 0.028
EI 0.004
Respiratory 0.074
NR-Aromatase 0.215
Antiviral Prediction
Antiviral Yes
Prediction 0.854497
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.