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 Thevetioside D


Physiochemical Properties
Molecular Weight 234.339 nRot 2
Heavy Atom Molecular Weight 212.163 nRig 0
Exact Molecular Weight 234.162 nRing 5
Solubility: LogS -1.212 nHRing 0
Solubility: LogP 1.934 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 5
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 41.3234
nHD 1 BPOL 22.9386
Medicinal Chemistry Properties
QED 0.528
Synth 2.623
Natural Product Likeliness -0.051
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.11
Distribution
MDCK 0.0000268
BBB 0.88
PPB 0.382458
VDSS 1.788
Metabolism
FU 0.50031
CYP1A2-inh 0.33
CYP1A2-sub 0.651
CYP2c19-inh 0.051
CYP2c19-sub 0.893
CYP2c9-inh 0.01
CYP2c9-sub 0.235
CYP2d6-inh 0.004
CYP2d6-sub 0.421
CYP3a4-inh 0.011
CYP3a4-sub 0.379
Excretion
CL 9.629
T12 0.619
Toxicity
hERG 0.018
Ames 0.05
ROA 0.046
SkinSen 0.103
Carcinogencity 0.477
EI 0.988
Respiratory 0.106
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.818321
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.