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 Clauraila C


Physiochemical Properties
Molecular Weight 307.349 nRot 1
Heavy Atom Molecular Weight 290.213 nRig 21
Exact Molecular Weight 307.121 nRing 4
Solubility: LogS -4.339 nHRing 2
Solubility: LogP 4.897 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 3 No. of Arom Bond 15
nHA 3 APOL 46.5715
nHD 1 BPOL 21.9645
Medicinal Chemistry Properties
QED 0.682
Synth 2.62
Natural Product Likeliness 1.385
NR-PPAR-gamma 0.87
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.944
Distribution
MDCK 0.0000179
BBB 0.252
PPB 0.973231
VDSS 0.395
Metabolism
FU 0.0236323
CYP1A2-inh 0.986
CYP1A2-sub 0.792
CYP2c19-inh 0.937
CYP2c19-sub 0.176
CYP2c9-inh 0.879
CYP2c9-sub 0.939
CYP2d6-inh 0.916
CYP2d6-sub 0.877
CYP3a4-inh 0.808
CYP3a4-sub 0.199
Excretion
CL 3.827
T12 0.317
Toxicity
hERG 0.402
Ames 0.711
ROA 0.847
SkinSen 0.877
Carcinogencity 0.928
EI 0.35
Respiratory 0.973
NR-Aromatase 0.517
Antiviral Prediction
Antiviral Yes
Prediction 0.782439
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.