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 Ascorbic acid


Physiochemical Properties
Molecular Weight 176.124 nRot 2
Heavy Atom Molecular Weight 168.06 nRig 5
Exact Molecular Weight 176.032 nRing 1
Solubility: LogS -0.613 nHRing 1
Solubility: LogP -1.42 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 6 No. of Arom Bond 0
nHA 6 APOL 20.1663
nHD 4 BPOL 10.6297
Medicinal Chemistry Properties
QED 0.412
Synth 4.044
Natural Product Likeliness 1.746
NR-PPAR-gamma 0.247
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.089
HIA 0.069
CACO-2 -5.917
Distribution
MDCK 0.000142819
BBB 0.073
PPB 0.632297
VDSS 0.937
Metabolism
FU 0.365764
CYP1A2-inh 0.013
CYP1A2-sub 0.052
CYP2c19-inh 0.01
CYP2c19-sub 0.057
CYP2c9-inh 0.007
CYP2c9-sub 0.23
CYP2d6-inh 0.001
CYP2d6-sub 0.157
CYP3a4-inh 0.004
CYP3a4-sub 0.028
Excretion
CL 9.964
T12 0.928
Toxicity
hERG 0.015
Ames 0.027
ROA 0.06
SkinSen 0.837
Carcinogencity 0.266
EI 0.169
Respiratory 0.096
NR-Aromatase 0.024
Antiviral Prediction
Antiviral No
Prediction 0.886938
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.