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

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Chemoinformaics analysis of Carbohydrate


Physiochemical Properties
Molecular Weight 639.538 nRot 10
Heavy Atom Molecular Weight 606.274 nRig 22
Exact Molecular Weight 639.132 nRing 3
Solubility: LogS 0.873 nHRing 3
Solubility: LogP -4.499 No. of Aliphatic Rings 3
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 3
No. of Carbon atom 20 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 20 No. of Arom Bond 0
nHA 18 APOL 75.4442
nHD 11 BPOL 52.4838
Medicinal Chemistry Properties
QED 0.099
Synth 5.204
Natural Product Likeliness 1.604
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.936
HIA 1
CACO-2 -6.705
Distribution
MDCK 0.00079876
BBB 0.357
PPB 0.120067
VDSS 0.296
Metabolism
FU 0.664177
CYP1A2-inh 0
CYP1A2-sub 0.003
CYP2c19-inh 0.006
CYP2c19-sub 0.028
CYP2c9-inh 0
CYP2c9-sub 0.085
CYP2d6-inh 0
CYP2d6-sub 0.042
CYP3a4-inh 0.003
CYP3a4-sub 0
Excretion
CL 0.78
T12 0.642
Toxicity
hERG 0.017
Ames 0.07
ROA 0.038
SkinSen 0.011
Carcinogencity 0.009
EI 0.003
Respiratory 0.618
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.761312
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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