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 Nigakihemiacetal A


Physiochemical Properties
Molecular Weight 410.507 nRot 2
Heavy Atom Molecular Weight 376.235 nRig 21
Exact Molecular Weight 410.23 nRing 4
Solubility: LogS -3.205 nHRing 1
Solubility: LogP 1.566 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 63 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 65.025
nHD 3 BPOL 40.185
Medicinal Chemistry Properties
QED 0.629
Synth 5.423
Natural Product Likeliness 3.574
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.995
Pgp-sub 0.945
HIA 0.034
CACO-2 -4.795
Distribution
MDCK 0.00005
BBB 0.358
PPB 0.437093
VDSS 1.244
Metabolism
FU 0.378358
CYP1A2-inh 0.009
CYP1A2-sub 0.947
CYP2c19-inh 0.01
CYP2c19-sub 0.838
CYP2c9-inh 0.003
CYP2c9-sub 0.024
CYP2d6-inh 0.003
CYP2d6-sub 0.129
CYP3a4-inh 0.286
CYP3a4-sub 0.633
Excretion
CL 5.8
T12 0.542
Toxicity
hERG 0.111
Ames 0.023
ROA 0.533
SkinSen 0.52
Carcinogencity 0.016
EI 0.038
Respiratory 0.97
NR-Aromatase 0.112
Antiviral Prediction
Antiviral Yes
Prediction 0.652595
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.