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 Heterophylol


Physiochemical Properties
Molecular Weight 408.538 nRot 4
Heavy Atom Molecular Weight 376.282 nRig 22
Exact Molecular Weight 408.23 nRing 4
Solubility: LogS -2.486 nHRing 1
Solubility: LogP 6.921 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 62 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 67.9654
nHD 1 BPOL 37.3106
Medicinal Chemistry Properties
QED 0.67
Synth 3.757
Natural Product Likeliness 1.953
NR-PPAR-gamma 0.118
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.988
Pgp-sub 0.01
HIA 0.012
CACO-2 -4.913
Distribution
MDCK 0.0000183
BBB 0.062
PPB 0.987271
VDSS 5.163
Metabolism
FU 0.0197413
CYP1A2-inh 0.195
CYP1A2-sub 0.956
CYP2c19-inh 0.788
CYP2c19-sub 0.89
CYP2c9-inh 0.566
CYP2c9-sub 0.959
CYP2d6-inh 0.284
CYP2d6-sub 0.913
CYP3a4-inh 0.648
CYP3a4-sub 0.83
Excretion
CL 10.026
T12 0.117
Toxicity
hERG 0.112
Ames 0.02
ROA 0.148
SkinSen 0.131
Carcinogencity 0.135
EI 0.011
Respiratory 0.849
NR-Aromatase 0.869
Antiviral Prediction
Antiviral Yes
Prediction 0.679085
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.