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 CLERODENDRIN C


Physiochemical Properties
Molecular Weight 594.654 nRot 7
Heavy Atom Molecular Weight 552.318 nRig 27
Exact Molecular Weight 594.268 nRing 5
Solubility: LogS -3.673 nHRing 3
Solubility: LogP 1.809 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 84 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 12 APOL 87.7293
nHD 1 BPOL 57.7587
Medicinal Chemistry Properties
QED 0.261
Synth 6.146
Natural Product Likeliness 3.018
NR-PPAR-gamma 0.524
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.714
HIA 0.616
CACO-2 -5.24
Distribution
MDCK 0.000104819
BBB 0.685
PPB 0.256631
VDSS 1.16
Metabolism
FU 0.609693
CYP1A2-inh 0.002
CYP1A2-sub 0.034
CYP2c19-inh 0.01
CYP2c19-sub 0.208
CYP2c9-inh 0.007
CYP2c9-sub 0.018
CYP2d6-inh 0.007
CYP2d6-sub 0.068
CYP3a4-inh 0.489
CYP3a4-sub 0.557
Excretion
CL 3.827
T12 0.13
Toxicity
hERG 0.074
Ames 0.031
ROA 0.782
SkinSen 0.021
Carcinogencity 0.957
EI 0.009
Respiratory 0.034
NR-Aromatase 0.024
Antiviral Prediction
Antiviral Yes
Prediction 0.748297
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.