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 ASPARANIC-ACID


Physiochemical Properties
Molecular Weight 442.64 nRot 6
Heavy Atom Molecular Weight 400.304 nRig 19
Exact Molecular Weight 442.308 nRing 3
Solubility: LogS -5.253 nHRing 0
Solubility: LogP 5.851 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 74 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 3 APOL 77.9733
nHD 2 BPOL 44.7387
Medicinal Chemistry Properties
QED 0.469
Synth 4.261
Natural Product Likeliness 2.216
NR-PPAR-gamma 0.965
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.285
Pgp-sub 0
HIA 0.01
CACO-2 -5.188
Distribution
MDCK 0.0000156
BBB 0.085
PPB 0.991215
VDSS 1.601
Metabolism
FU 0.0157938
CYP1A2-inh 0.04
CYP1A2-sub 0.857
CYP2c19-inh 0.051
CYP2c19-sub 0.911
CYP2c9-inh 0.169
CYP2c9-sub 0.955
CYP2d6-inh 0.026
CYP2d6-sub 0.855
CYP3a4-inh 0.106
CYP3a4-sub 0.178
Excretion
CL 12.809
T12 0.414
Toxicity
hERG 0.01
Ames 0.014
ROA 0.062
SkinSen 0.063
Carcinogencity 0.019
EI 0.092
Respiratory 0.723
NR-Aromatase 0.146
Antiviral Prediction
Antiviral Yes
Prediction 0.780101
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.