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 Picrasidine S


Physiochemical Properties
Molecular Weight 509.586 nRot 5
Heavy Atom Molecular Weight 480.354 nRig 35
Exact Molecular Weight 509.218 nRing 7
Solubility: LogS -6.754 nHRing 5
Solubility: LogP 6.019 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 6
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 38 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 4
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 26
No. of Oxygen atom 4 No. of Arom Bond 30
nHA 5 APOL 77.045
nHD 2 BPOL 40.027
Medicinal Chemistry Properties
QED 0.296
Synth 3.932
Natural Product Likeliness 0.893
NR-PPAR-gamma 0.756
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.228
Pgp-sub 1
HIA 0.528
CACO-2 -5.257
Distribution
MDCK 0.0000108
BBB 0.046
PPB 0.90653
VDSS 0.748
Metabolism
FU 0.0951762
CYP1A2-inh 0.856
CYP1A2-sub 0.99
CYP2c19-inh 0.252
CYP2c19-sub 0.785
CYP2c9-inh 0.255
CYP2c9-sub 0.82
CYP2d6-inh 0.303
CYP2d6-sub 0.865
CYP3a4-inh 0.287
CYP3a4-sub 0.931
Excretion
CL 4.837
T12 0.346
Toxicity
hERG 0.063
Ames 0.64
ROA 0.998
SkinSen 0.363
Carcinogencity 0.721
EI 0.046
Respiratory 0.976
NR-Aromatase 0.973
Antiviral Prediction
Antiviral Yes
Prediction 0.596524
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.