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 4(8)-diene


Physiochemical Properties
Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -4.811 nHRing 1
Solubility: LogP 5.714 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 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 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 0 BPOL 25.813
Medicinal Chemistry Properties
QED 0.435
Synth 4.123
Natural Product Likeliness 3.041
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.857
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.481
Distribution
MDCK 0.0000173
BBB 0.129
PPB 0.966295
VDSS 3.816
Metabolism
FU 0.0364248
CYP1A2-inh 0.259
CYP1A2-sub 0.199
CYP2c19-inh 0.241
CYP2c19-sub 0.811
CYP2c9-inh 0.189
CYP2c9-sub 0.384
CYP2d6-inh 0.016
CYP2d6-sub 0.363
CYP3a4-inh 0.169
CYP3a4-sub 0.2
Excretion
CL 17.923
T12 0.128
Toxicity
hERG 0.03
Ames 0.009
ROA 0.024
SkinSen 0.944
Carcinogencity 0.835
EI 0.769
Respiratory 0.058
NR-Aromatase 0.071
Antiviral Prediction
Antiviral Yes
Prediction 0.798017
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.