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 ISORESERPININE


Physiochemical Properties
Molecular Weight 382.46 nRot 2
Heavy Atom Molecular Weight 356.252 nRig 26
Exact Molecular Weight 382.189 nRing 5
Solubility: LogS -3.506 nHRing 4
Solubility: LogP 3.445 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 4 No. of Arom Bond 10
nHA 5 APOL 59.4846
nHD 1 BPOL 34.4394
Medicinal Chemistry Properties
QED 0.809
Synth 3.992
Natural Product Likeliness 1.307
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.347
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.901
Distribution
MDCK 0.0000153
BBB 0.992
PPB 0.881068
VDSS 1.692
Metabolism
FU 0.113786
CYP1A2-inh 0.76
CYP1A2-sub 0.955
CYP2c19-inh 0.491
CYP2c19-sub 0.915
CYP2c9-inh 0.222
CYP2c9-sub 0.473
CYP2d6-inh 0.928
CYP2d6-sub 0.909
CYP3a4-inh 0.867
CYP3a4-sub 0.918
Excretion
CL 4.952
T12 0.211
Toxicity
hERG 0.953
Ames 0.801
ROA 0.957
SkinSen 0.144
Carcinogencity 0.97
EI 0.012
Respiratory 0.973
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.653709
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.