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

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Chemoinformaics analysis of Amino Acids


Physiochemical Properties
Molecular Weight 1163.44 nRot 25
Heavy Atom Molecular Weight 1068.69 nRig 11
Exact Molecular Weight 1162.65 nRing 3
Solubility: LogS -1.764 nHRing 1
Solubility: LogP -1.234 No. of Aliphatic Rings 0
Acid Count 8 No. of Aromatic Rings 3
Base Count 9 No. of Aliphatic Carbocycles Rings 0
Atoms Count 174 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 80 No. of Aromatic Carbocycles 2
nHetero 28 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 94 No. of Saturated Hetero Cycles 0
No. of Carbon atom 52 No. of Saturated Rings 0
No. of Nitrogen atom 10 No. of Arom Atom 15
No. of Oxygen atom 17 No. of Arom Bond 16
nHA 19 APOL 177.053
nHD 19 BPOL 99.1455
Medicinal Chemistry Properties
QED 0.701
Synth 2.301
Natural Product Likeliness 0.392
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.101
HIA 0.01
CACO-2 -5.166
Distribution
MDCK 0.000018
BBB 0.765
PPB 0.336124
VDSS 0.356
Metabolism
FU 0.708301
CYP1A2-inh 0.126
CYP1A2-sub 0.079
CYP2c19-inh 0.068
CYP2c19-sub 0.062
CYP2c9-inh 0.012
CYP2c9-sub 0.659
CYP2d6-inh 0.089
CYP2d6-sub 0.549
CYP3a4-inh 0.019
CYP3a4-sub 0.058
Excretion
CL 11.879
T12 0.873
Toxicity
hERG 0.084
Ames 0.011
ROA 0.871
SkinSen 0.372
Carcinogencity 0.111
EI 0.072
Respiratory 0.243
NR-Aromatase 0.048
Antiviral Prediction
Antiviral Yes
Prediction 0.636747
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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