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

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Chemoinformaics analysis of Gentisin


Physiochemical Properties
Molecular Weight 258.229 nRot 1
Heavy Atom Molecular Weight 248.149 nRig 17
Exact Molecular Weight 258.053 nRing 3
Solubility: LogS -3.464 nHRing 1
Solubility: LogP 2.983 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 5 APOL 34.0579
nHD 2 BPOL 14.3721
Medicinal Chemistry Properties
QED 0.655
Synth 2.21
Natural Product Likeliness 1.186
NR-PPAR-gamma 0.868
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.966
HIA 0.011
CACO-2 -4.85
Distribution
MDCK 0.0000104
BBB 0.02
PPB 0.928852
VDSS 0.803
Metabolism
FU 0.0956743
CYP1A2-inh 0.985
CYP1A2-sub 0.906
CYP2c19-inh 0.46
CYP2c19-sub 0.073
CYP2c9-inh 0.603
CYP2c9-sub 0.95
CYP2d6-inh 0.787
CYP2d6-sub 0.897
CYP3a4-inh 0.567
CYP3a4-sub 0.152
Excretion
CL 5.407
T12 0.716
Toxicity
hERG 0.019
Ames 0.663
ROA 0.068
SkinSen 0.911
Carcinogencity 0.081
EI 0.977
Respiratory 0.262
NR-Aromatase 0.557
Antiviral Prediction
Antiviral Yes
Prediction 0.632395
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A database of all the medicinal plants having PAN India presence.
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