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 CITROPTEN


Physiochemical Properties
Molecular Weight 206.197 nRot 2
Heavy Atom Molecular Weight 196.117 nRig 12
Exact Molecular Weight 206.058 nRing 2
Solubility: LogS -2.514 nHRing 1
Solubility: LogP 1.908 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 28.2459
nHD 0 BPOL 16.1081
Medicinal Chemistry Properties
QED 0.703
Synth 1.939
Natural Product Likeliness 0.573
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.058
Pgp-sub 0.016
HIA 0.005
CACO-2 -4.71
Distribution
MDCK 0.0000352
BBB 0.423
PPB 0.750377
VDSS 0.908
Metabolism
FU 0.209093
CYP1A2-inh 0.982
CYP1A2-sub 0.964
CYP2c19-inh 0.534
CYP2c19-sub 0.735
CYP2c9-inh 0.062
CYP2c9-sub 0.893
CYP2d6-inh 0.665
CYP2d6-sub 0.924
CYP3a4-inh 0.301
CYP3a4-sub 0.444
Excretion
CL 11.086
T12 0.692
Toxicity
hERG 0.212
Ames 0.172
ROA 0.103
SkinSen 0.336
Carcinogencity 0.3
EI 0.977
Respiratory 0.159
NR-Aromatase 0.06
Antiviral Prediction
Antiviral No
Prediction 0.687709
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.