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 Pterocarinin C


Physiochemical Properties
Molecular Weight 938.665 nRot 7
Heavy Atom Molecular Weight 908.425 nRig 48
Exact Molecular Weight 938.103 nRing 7
Solubility: LogS -2.603 nHRing 2
Solubility: LogP 2.035 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 97 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 67 No. of Aromatic Carbocycles 5
nHetero 26 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 41 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 26 No. of Arom Bond 30
nHA 26 APOL 109.326
nHD 15 BPOL 44.8522
Medicinal Chemistry Properties
QED 0.063
Synth 5.573
Natural Product Likeliness 0.927
NR-PPAR-gamma 0.266
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.496
Pgp-sub 0
HIA 1
CACO-2 -7.217
Distribution
MDCK 0.00000668
BBB 0
PPB 0.873135
VDSS 0.283
Metabolism
FU 0.436889
CYP1A2-inh 0.103
CYP1A2-sub 0.004
CYP2c19-inh 0.008
CYP2c19-sub 0.013
CYP2c9-inh 0.271
CYP2c9-sub 0.009
CYP2d6-inh 0
CYP2d6-sub 0.05
CYP3a4-inh 0.008
CYP3a4-sub 0.002
Excretion
CL 12.107
T12 0.976
Toxicity
hERG 0.03
Ames 0.058
ROA 0
SkinSen 0.965
Carcinogencity 0.008
EI 0.953
Respiratory 0
NR-Aromatase 0.319
Antiviral Prediction
Antiviral Yes
Prediction 0.687426
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.