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 LEUCASTRIN B


Physiochemical Properties
Molecular Weight 460.743 nRot 5
Heavy Atom Molecular Weight 408.327 nRig 21
Exact Molecular Weight 460.392 nRing 4
Solubility: LogS -4.252 nHRing 0
Solubility: LogP 5.144 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 87.1792
nHD 3 BPOL 52.1668
Medicinal Chemistry Properties
QED 0.41
Synth 4.905
Natural Product Likeliness 3.088
NR-PPAR-gamma 0.18
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.77
Pgp-sub 0.001
HIA 0.014
CACO-2 -4.811
Distribution
MDCK 0.000012
BBB 0.785
PPB 0.92767
VDSS 1.165
Metabolism
FU 0.0458689
CYP1A2-inh 0.012
CYP1A2-sub 0.454
CYP2c19-inh 0.031
CYP2c19-sub 0.955
CYP2c9-inh 0.124
CYP2c9-sub 0.496
CYP2d6-inh 0.009
CYP2d6-sub 0.859
CYP3a4-inh 0.107
CYP3a4-sub 0.392
Excretion
CL 14.074
T12 0.03
Toxicity
hERG 0.036
Ames 0.018
ROA 0.041
SkinSen 0.295
Carcinogencity 0.008
EI 0.017
Respiratory 0.871
NR-Aromatase 0.37
Antiviral Prediction
Antiviral No
Prediction 0.745186
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.