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  Allo-Matatabiol


Physiochemical Properties
Molecular Weight 168.236 nRot 0
Heavy Atom Molecular Weight 152.108 nRig 10
Exact Molecular Weight 168.115 nRing 2
Solubility: LogS -1.671 nHRing 1
Solubility: LogP 1.011 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 28.9727
nHD 1 BPOL 17.7873
Medicinal Chemistry Properties
QED 0.553
Synth 4.41
Natural Product Likeliness 2.62
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.429
HIA 0.007
CACO-2 -4.65
Distribution
MDCK 0.0000164
BBB 0.89
PPB 0.544461
VDSS 1.393
Metabolism
FU 0.322615
CYP1A2-inh 0.034
CYP1A2-sub 0.186
CYP2c19-inh 0.017
CYP2c19-sub 0.789
CYP2c9-inh 0.009
CYP2c9-sub 0.147
CYP2d6-inh 0.002
CYP2d6-sub 0.589
CYP3a4-inh 0.011
CYP3a4-sub 0.352
Excretion
CL 8.185
T12 0.432
Toxicity
hERG 0.02
Ames 0.282
ROA 0.106
SkinSen 0.194
Carcinogencity 0.823
EI 0.631
Respiratory 0.471
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.94285
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.