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

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Chemoinformaics analysis of NEOSAKURANETIN


Physiochemical Properties
Molecular Weight 286.283 nRot 4
Heavy Atom Molecular Weight 272.171 nRig 14
Exact Molecular Weight 286.084 nRing 2
Solubility: LogS -3.258 nHRing 0
Solubility: LogP 3.527 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 40.0651
nHD 3 BPOL 16.6489
Medicinal Chemistry Properties
QED 0.594
Synth 2.26
Natural Product Likeliness 0.76
NR-PPAR-gamma 0.839
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.022
HIA 0.01
CACO-2 -4.899
Distribution
MDCK 0.0000123
BBB 0.062
PPB 1.00225
VDSS 0.481
Metabolism
FU 0.00723456
CYP1A2-inh 0.969
CYP1A2-sub 0.713
CYP2c19-inh 0.622
CYP2c19-sub 0.06
CYP2c9-inh 0.699
CYP2c9-sub 0.94
CYP2d6-inh 0.646
CYP2d6-sub 0.878
CYP3a4-inh 0.866
CYP3a4-sub 0.173
Excretion
CL 12.453
T12 0.85
Toxicity
hERG 0.099
Ames 0.842
ROA 0.736
SkinSen 0.947
Carcinogencity 0.563
EI 0.966
Respiratory 0.544
NR-Aromatase 0.78
Antiviral Prediction
Antiviral Yes
Prediction 0.807609
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)
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