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 Crocin II


Physiochemical Properties
Molecular Weight 814.831 nRot 15
Heavy Atom Molecular Weight 760.399 nRig 27
Exact Molecular Weight 814.326 nRing 3
Solubility: LogS -0.931 nHRing 3
Solubility: LogP -0.362 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 111 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 57 No. of Aromatic Carbocycles 0
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 3
No. of Carbon atom 38 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 19 No. of Arom Bond 0
nHA 19 APOL 114.705
nHD 11 BPOL 66.3252
Medicinal Chemistry Properties
QED 0.044
Synth 5.758
Natural Product Likeliness 1.327
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.812
Pgp-sub 0.996
HIA 0.999
CACO-2 -5.665
Distribution
MDCK 0.00029999
BBB 0.313
PPB 0.468047
VDSS 0.326
Metabolism
FU 0.0690902
CYP1A2-inh 0.002
CYP1A2-sub 0.006
CYP2c19-inh 0.002
CYP2c19-sub 0.203
CYP2c9-inh 0
CYP2c9-sub 0.234
CYP2d6-inh 0
CYP2d6-sub 0.115
CYP3a4-inh 0.001
CYP3a4-sub 0.004
Excretion
CL 0.809
T12 0.502
Toxicity
hERG 0.204
Ames 0.858
ROA 0.348
SkinSen 0.732
Carcinogencity 0.249
EI 0.007
Respiratory 0.032
NR-Aromatase 0.017
Antiviral Prediction
Antiviral Yes
Prediction 0.67236
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.