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

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Chemoinformaics analysis of ANEURINE


Physiochemical Properties
Molecular Weight 300.815 nRot 4
Heavy Atom Molecular Weight 283.679 nRig 12
Exact Molecular Weight 300.081 nRing 2
Solubility: LogS -1.172 nHRing 2
Solubility: LogP -1.681 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 11
No. of Oxygen atom 1 No. of Arom Bond 11
nHA 5 APOL 41.6575
nHD 2 BPOL 22.9345
Medicinal Chemistry Properties
QED 0.702
Synth 3.797
Natural Product Likeliness -0.051
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.999
HIA 0.409
CACO-2 -5.172
Distribution
MDCK 0.0000182
BBB 0.831
PPB 0.274028
VDSS 1.082
Metabolism
FU 0.65998
CYP1A2-inh 0.072
CYP1A2-sub 0.218
CYP2c19-inh 0.027
CYP2c19-sub 0.044
CYP2c9-inh 0.002
CYP2c9-sub 0.043
CYP2d6-inh 0.184
CYP2d6-sub 0.401
CYP3a4-inh 0.001
CYP3a4-sub 0.168
Excretion
CL 6.681
T12 0.904
Toxicity
hERG 0.039
Ames 0.008
ROA 0.064
SkinSen 0.25
Carcinogencity 0.772
EI 0.039
Respiratory 0.684
NR-Aromatase 0.724
Antiviral Prediction
Antiviral Yes
Prediction 0.516032
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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