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 Ursolic aldehyde


Physiochemical Properties
Molecular Weight 440.712 nRot 1
Heavy Atom Molecular Weight 392.328 nRig 27
Exact Molecular Weight 440.365 nRing 5
Solubility: LogS -5.469 nHRing 0
Solubility: LogP 6.037 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 83.7101
nHD 1 BPOL 49.0219
Medicinal Chemistry Properties
QED 0.346
Synth 4.909
Natural Product Likeliness 3.283
NR-PPAR-gamma 0.588
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.176
Pgp-sub 0
HIA 0.009
CACO-2 -4.99
Distribution
MDCK 0.00000952
BBB 0.995
PPB 0.90832
VDSS 1.08
Metabolism
FU 0.0358102
CYP1A2-inh 0.009
CYP1A2-sub 0.269
CYP2c19-inh 0.043
CYP2c19-sub 0.937
CYP2c9-inh 0.116
CYP2c9-sub 0.09
CYP2d6-inh 0.439
CYP2d6-sub 0.136
CYP3a4-inh 0.691
CYP3a4-sub 0.768
Excretion
CL 17.001
T12 0.012
Toxicity
hERG 0.002
Ames 0.017
ROA 0.224
SkinSen 0.041
Carcinogencity 0.031
EI 0.352
Respiratory 0.979
NR-Aromatase 0.844
Antiviral Prediction
Antiviral No
Prediction 0.775492
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.