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 Valtropine


Physiochemical Properties
Molecular Weight 225.332 nRot 3
Heavy Atom Molecular Weight 202.148 nRig 10
Exact Molecular Weight 225.173 nRing 2
Solubility: LogS -2.075 nHRing 2
Solubility: LogP 2.376 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 2
No. of Carbon atom 13 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 39.7502
nHD 0 BPOL 27.3878
Medicinal Chemistry Properties
QED 0.69
Synth 4.055
Natural Product Likeliness 1.149
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.06
HIA 0.003
CACO-2 -4.499
Distribution
MDCK 0.0000217
BBB 0.771
PPB 0.36153
VDSS 2.084
Metabolism
FU 0.732628
CYP1A2-inh 0.031
CYP1A2-sub 0.093
CYP2c19-inh 0.032
CYP2c19-sub 0.884
CYP2c9-inh 0.011
CYP2c9-sub 0.115
CYP2d6-inh 0.708
CYP2d6-sub 0.805
CYP3a4-inh 0.026
CYP3a4-sub 0.689
Excretion
CL 12.726
T12 0.308
Toxicity
hERG 0.479
Ames 0.012
ROA 0.06
SkinSen 0.706
Carcinogencity 0.143
EI 0.022
Respiratory 0.93
NR-Aromatase 0.001
Antiviral Prediction
Antiviral Yes
Prediction 0.823205
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.