OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of NEOSCHAFTOSIDE


Physiochemical Properties
Molecular Weight 564.496 nRot 4
Heavy Atom Molecular Weight 536.272 nRig 30
Exact Molecular Weight 564.148 nRing 5
Solubility: LogS -2.916 nHRing 3
Solubility: LogP -0.715 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 40 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 14 No. of Arom Bond 17
nHA 14 APOL 73.3182
nHD 10 BPOL 34.1658
Medicinal Chemistry Properties
QED 0.169
Synth 4.767
Natural Product Likeliness 1.963
NR-PPAR-gamma 0.944
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.956
HIA 0.981
CACO-2 -6.32
Distribution
MDCK 0.0000373
BBB 0.202
PPB 0.756709
VDSS 0.903
Metabolism
FU 0.171007
CYP1A2-inh 0.006
CYP1A2-sub 0.016
CYP2c19-inh 0.004
CYP2c19-sub 0.057
CYP2c9-inh 0
CYP2c9-sub 0.357
CYP2d6-inh 0
CYP2d6-sub 0.133
CYP3a4-inh 0.004
CYP3a4-sub 0.002
Excretion
CL 1.131
T12 0.235
Toxicity
hERG 0.031
Ames 0.702
ROA 0.215
SkinSen 0.046
Carcinogencity 0.04
EI 0.005
Respiratory 0.012
NR-Aromatase 0.956
Antiviral Prediction
Antiviral Yes
Prediction 0.857324
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)

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