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

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Chemoinformaics analysis of gluconic-acid


Physiochemical Properties
Molecular Weight 116.16 nRot 2
Heavy Atom Molecular Weight 104.064 nRig 6
Exact Molecular Weight 116.084 nRing 0
Solubility: LogS -2.804 nHRing 0
Solubility: LogP 3.192 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 19.6255
nHD 0 BPOL 14.6425
Medicinal Chemistry Properties
QED 0.518
Synth 1.882
Natural Product Likeliness -0.436
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.014
Pgp-sub 0.026
HIA 0.003
CACO-2 -4.37
Distribution
MDCK 0.0000357
BBB 0.711
PPB 0.92821
VDSS 1.854
Metabolism
FU 0.0999724
CYP1A2-inh 0.988
CYP1A2-sub 0.399
CYP2c19-inh 0.944
CYP2c19-sub 0.163
CYP2c9-inh 0.779
CYP2c9-sub 0.491
CYP2d6-inh 0.016
CYP2d6-sub 0.143
CYP3a4-inh 0.078
CYP3a4-sub 0.322
Excretion
CL 12.708
T12 0.906
Toxicity
hERG 0.256
Ames 0.201
ROA 0.371
SkinSen 0.253
Carcinogencity 0.449
EI 0.954
Respiratory 0.382
NR-Aromatase 0.015
Antiviral Prediction
Antiviral No
Prediction 0.950833
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A database of all the medicinal plants having PAN India presence.
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