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 ALPHA-ALANINE


Physiochemical Properties
Molecular Weight 89.094 nRot 1
Heavy Atom Molecular Weight 82.038 nRig 1
Exact Molecular Weight 89.0477 nRing 0
Solubility: LogS 0.535 nHRing 0
Solubility: LogP -2.805 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 12.3816
nHD 2 BPOL 7.32045
Medicinal Chemistry Properties
QED 0.451
Synth 2.32
Natural Product Likeliness 0.384
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.102
HIA 0.007
CACO-2 -5.821
Distribution
MDCK 0.00714052
BBB 0.723
PPB 0.072631
VDSS 0.461
Metabolism
FU 0.897974
CYP1A2-inh 0.012
CYP1A2-sub 0.055
CYP2c19-inh 0.044
CYP2c19-sub 0.06
CYP2c9-inh 0.009
CYP2c9-sub 0.214
CYP2d6-inh 0.042
CYP2d6-sub 0.201
CYP3a4-inh 0.012
CYP3a4-sub 0.045
Excretion
CL 6.458
T12 0.66
Toxicity
hERG 0.017
Ames 0.025
ROA 0.093
SkinSen 0.254
Carcinogencity 0.041
EI 0.271
Respiratory 0.373
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.959433
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.