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 Holothurin A


Physiochemical Properties
Molecular Weight 1221.3 nRot 14
Heavy Atom Molecular Weight 1135.62 nRig 56
Exact Molecular Weight 1220.49 nRing 10
Solubility: LogS -1.608 nHRing 6
Solubility: LogP -0.799 No. of Aliphatic Rings 10
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 168 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 83 No. of Aromatic Carbocycles 0
nHetero 29 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 85 No. of Saturated Hetero Cycles 6
No. of Carbon atom 54 No. of Saturated Rings 9
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 27 No. of Arom Bond 0
nHA 27 APOL 195.521
nHD 11 BPOL 114.497
Medicinal Chemistry Properties
QED 0.028
Synth 7.809
Natural Product Likeliness 2.212
NR-PPAR-gamma 0.958
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.834
Pgp-sub 0.034
HIA 0.993
CACO-2 -5.93
Distribution
MDCK 0.000339275
BBB 0.049
PPB 0.39864
VDSS -0.046
Metabolism
FU 0.231802
CYP1A2-inh 0
CYP1A2-sub 0.082
CYP2c19-inh 0
CYP2c19-sub 0.177
CYP2c9-inh 0
CYP2c9-sub 0.014
CYP2d6-inh 0
CYP2d6-sub 0.068
CYP3a4-inh 0.019
CYP3a4-sub 0.013
Excretion
CL 0.599
T12 0.002
Toxicity
hERG 0.046
Ames 0.099
ROA 0.994
SkinSen 0.002
Carcinogencity 0.29
EI 0.001
Respiratory 0.927
NR-Aromatase 0.889
Antiviral Prediction
Antiviral Yes
Prediction 0.616929
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.