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 B


Physiochemical Properties
Molecular Weight 279.339 nRot 0
Heavy Atom Molecular Weight 262.203 nRig 20
Exact Molecular Weight 279.126 nRing 4
Solubility: LogS -3.481 nHRing 2
Solubility: LogP 5.404 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 3 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 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 2 No. of Arom Bond 15
nHA 2 APOL 44.0995
nHD 2 BPOL 19.3605
Medicinal Chemistry Properties
QED 0.635
Synth 2.893
Natural Product Likeliness 2.291
NR-PPAR-gamma 0.966
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.04
Pgp-sub 0.002
HIA 0.177
CACO-2 -5.072
Distribution
MDCK 0.0000179
BBB 0.18
PPB 0.989587
VDSS 0.712
Metabolism
FU 0.00836816
CYP1A2-inh 0.983
CYP1A2-sub 0.841
CYP2c19-inh 0.806
CYP2c19-sub 0.253
CYP2c9-inh 0.843
CYP2c9-sub 0.877
CYP2d6-inh 0.915
CYP2d6-sub 0.804
CYP3a4-inh 0.502
CYP3a4-sub 0.263
Excretion
CL 4.163
T12 0.236
Toxicity
hERG 0.023
Ames 0.255
ROA 0.989
SkinSen 0.771
Carcinogencity 0.867
EI 0.719
Respiratory 0.978
NR-Aromatase 0.88
Antiviral Prediction
Antiviral Yes
Prediction 0.596384
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.