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 Xyloccensin G


Physiochemical Properties
Molecular Weight 614.688 nRot 6
Heavy Atom Molecular Weight 572.352 nRig 32
Exact Molecular Weight 614.273 nRing 6
Solubility: LogS -4.976 nHRing 3
Solubility: LogP 3.957 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 86 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 33 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 11 No. of Arom Bond 5
nHA 11 APOL 91.9373
nHD 0 BPOL 56.8907
Medicinal Chemistry Properties
QED 0.259
Synth 6.887
Natural Product Likeliness 2.566
NR-PPAR-gamma 0.024
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.04
HIA 0.175
CACO-2 -5.35
Distribution
MDCK 0.0000947
BBB 0.751
PPB 0.775742
VDSS 1.255
Metabolism
FU 0.200309
CYP1A2-inh 0.014
CYP1A2-sub 0.112
CYP2c19-inh 0.257
CYP2c19-sub 0.205
CYP2c9-inh 0.337
CYP2c9-sub 0.007
CYP2d6-inh 0.038
CYP2d6-sub 0.05
CYP3a4-inh 0.785
CYP3a4-sub 0.755
Excretion
CL 10.894
T12 0.61
Toxicity
hERG 0.104
Ames 0.034
ROA 0.988
SkinSen 0.103
Carcinogencity 0.66
EI 0.016
Respiratory 0.989
NR-Aromatase 0.639
Antiviral Prediction
Antiviral Yes
Prediction 0.848752
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.