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 Conduritol A


Physiochemical Properties
Molecular Weight 146.142 nRot 0
Heavy Atom Molecular Weight 136.062 nRig 17
Exact Molecular Weight 146.058 nRing 1
Solubility: LogS -3.71 nHRing 0
Solubility: LogP 2.681 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 19.8959
nHD 4 BPOL 10.0321
Medicinal Chemistry Properties
QED 0.597
Synth 1.999
Natural Product Likeliness 0.55
NR-PPAR-gamma 0.614
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.805
Distribution
MDCK 0.0000238
BBB 0.848
PPB 0.947779
VDSS 0.717
Metabolism
FU 0.0222189
CYP1A2-inh 0.986
CYP1A2-sub 0.828
CYP2c19-inh 0.81
CYP2c19-sub 0.247
CYP2c9-inh 0.584
CYP2c9-sub 0.923
CYP2d6-inh 0.74
CYP2d6-sub 0.842
CYP3a4-inh 0.225
CYP3a4-sub 0.21
Excretion
CL 1.977
T12 0.326
Toxicity
hERG 0.011
Ames 0.892
ROA 0.076
SkinSen 0.795
Carcinogencity 0.925
EI 0.98
Respiratory 0.631
NR-Aromatase 0.048
Antiviral Prediction
Antiviral No
Prediction 0.954832
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.