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 ALPHA-AMYRIN CINNAMATE


Physiochemical Properties
Molecular Weight 556.875 nRot 3
Heavy Atom Molecular Weight 500.427 nRig 34
Exact Molecular Weight 556.428 nRing 6
Solubility: LogS -7.464 nHRing 0
Solubility: LogP 8.893 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 97 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 41 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 104.074
nHD 0 BPOL 58.7836
Medicinal Chemistry Properties
QED 0.21
Synth 4.749
Natural Product Likeliness 2.629
NR-PPAR-gamma 0.093
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0
HIA 0.003
CACO-2 -5.044
Distribution
MDCK 0.0000104
BBB 0.06
PPB 1.0214
VDSS 2.992
Metabolism
FU 0.0137966
CYP1A2-inh 0.02
CYP1A2-sub 0.351
CYP2c19-inh 0.102
CYP2c19-sub 0.964
CYP2c9-inh 0.06
CYP2c9-sub 0.348
CYP2d6-inh 0.027
CYP2d6-sub 0.23
CYP3a4-inh 0.216
CYP3a4-sub 0.831
Excretion
CL 9.895
T12 0.003
Toxicity
hERG 0.031
Ames 0.01
ROA 0.156
SkinSen 0.224
Carcinogencity 0.016
EI 0.068
Respiratory 0.94
NR-Aromatase 0.669
Antiviral Prediction
Antiviral Yes
Prediction 0.621391
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.