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 CALAMENE


Physiochemical Properties
Molecular Weight 202.341 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 202.172 nRing 2
Solubility: LogS -5.877 nHRing 0
Solubility: LogP 5.38 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 0 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 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 0 APOL 39.7194
nHD 0 BPOL 22.0706
Medicinal Chemistry Properties
QED 0.639
Synth 2.738
Natural Product Likeliness 0.139
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.847
Pgp-sub 0.003
HIA 0.006
CACO-2 -4.635
Distribution
MDCK 0.0000215
BBB 0.676
PPB 0.97888
VDSS 2.747
Metabolism
FU 0.0196924
CYP1A2-inh 0.751
CYP1A2-sub 0.895
CYP2c19-inh 0.493
CYP2c19-sub 0.891
CYP2c9-inh 0.445
CYP2c9-sub 0.896
CYP2d6-inh 0.294
CYP2d6-sub 0.913
CYP3a4-inh 0.275
CYP3a4-sub 0.342
Excretion
CL 6.153
T12 0.106
Toxicity
hERG 0.016
Ames 0.107
ROA 0.056
SkinSen 0.299
Carcinogencity 0.285
EI 0.871
Respiratory 0.23
NR-Aromatase 0.025
Antiviral Prediction
Antiviral Yes
Prediction 0.801098
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.