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

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Chemoinformaics analysis of Gallic acid


Physiochemical Properties
Molecular Weight 170.12 nRot 1
Heavy Atom Molecular Weight 164.072 nRig 7
Exact Molecular Weight 170.022 nRing 1
Solubility: LogS -1.22 nHRing 0
Solubility: LogP 0.645 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 4 APOL 19.7008
nHD 4 BPOL 6.88724
Medicinal Chemistry Properties
QED 0.46
Synth 2.095
Natural Product Likeliness 0.981
NR-PPAR-gamma 0.104
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.003
HIA 0.085
CACO-2 -5.728
Distribution
MDCK 0.00000511
BBB 0.099
PPB 0.53494
VDSS 0.466
Metabolism
FU 0.335908
CYP1A2-inh 0.023
CYP1A2-sub 0.075
CYP2c19-inh 0.026
CYP2c19-sub 0.039
CYP2c9-inh 0.188
CYP2c9-sub 0.061
CYP2d6-inh 0.008
CYP2d6-sub 0.115
CYP3a4-inh 0.034
CYP3a4-sub 0.019
Excretion
CL 10.108
T12 0.947
Toxicity
hERG 0.017
Ames 0.053
ROA 0.03
SkinSen 0.871
Carcinogencity 0.024
EI 0.908
Respiratory 0.381
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.859715
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A database of all the medicinal plants having PAN India presence.
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