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 Khasianine


Physiochemical Properties
Molecular Weight 721.929 nRot 5
Heavy Atom Molecular Weight 658.425 nRig 42
Exact Molecular Weight 721.44 nRing 8
Solubility: LogS -3.252 nHRing 4
Solubility: LogP 2.723 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 114 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 51 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 63 No. of Saturated Hetero Cycles 4
No. of Carbon atom 39 No. of Saturated Rings 7
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 12 APOL 117.06
nHD 7 BPOL 72.452
Medicinal Chemistry Properties
QED 0.206
Synth 6.299
Natural Product Likeliness 2.778
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.007
HIA 0.925
CACO-2 -5.356
Distribution
MDCK 0.0000591
BBB 0.031
PPB 0.813554
VDSS 0.585
Metabolism
FU 0.0998404
CYP1A2-inh 0
CYP1A2-sub 0.138
CYP2c19-inh 0.001
CYP2c19-sub 0.84
CYP2c9-inh 0
CYP2c9-sub 0.077
CYP2d6-inh 0
CYP2d6-sub 0.296
CYP3a4-inh 0.019
CYP3a4-sub 0.104
Excretion
CL 0.937
T12 0.035
Toxicity
hERG 0.638
Ames 0.115
ROA 0.414
SkinSen 0.006
Carcinogencity 0.072
EI 0.002
Respiratory 0.951
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.854398
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.