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

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Chemoinformaics analysis of ARBORININE


Physiochemical Properties
Molecular Weight 285.299 nRot 2
Heavy Atom Molecular Weight 270.179 nRig 17
Exact Molecular Weight 285.1 nRing 3
Solubility: LogS -3.559 nHRing 1
Solubility: LogP 2.251 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 5 APOL 41.0299
nHD 1 BPOL 21.0981
Medicinal Chemistry Properties
QED 0.735
Synth 2.21
Natural Product Likeliness 0.71
NR-PPAR-gamma 0.673
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.004
HIA 0.03
CACO-2 -4.87
Distribution
MDCK 0.0000313
BBB 0.445
PPB 0.919465
VDSS 0.841
Metabolism
FU 0.0714502
CYP1A2-inh 0.957
CYP1A2-sub 0.974
CYP2c19-inh 0.607
CYP2c19-sub 0.838
CYP2c9-inh 0.671
CYP2c9-sub 0.868
CYP2d6-inh 0.425
CYP2d6-sub 0.86
CYP3a4-inh 0.383
CYP3a4-sub 0.423
Excretion
CL 2.793
T12 0.441
Toxicity
hERG 0.034
Ames 0.786
ROA 0.24
SkinSen 0.476
Carcinogencity 0.883
EI 0.813
Respiratory 0.731
NR-Aromatase 0.49
Antiviral Prediction
Antiviral Yes
Prediction 0.727995
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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