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

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Chemoinformaics analysis of Flavogallonic Acid


Physiochemical Properties
Molecular Weight 454.299 nRot 2
Heavy Atom Molecular Weight 444.219 nRig 29
Exact Molecular Weight 454.017 nRing 5
Solubility: LogS -5.053 nHRing 2
Solubility: LogP -0.222 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 3
nHetero 12 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 12 No. of Arom Bond 25
nHA 11 APOL 51.3619
nHD 7 BPOL 16.1081
Medicinal Chemistry Properties
QED 0.069
Synth 3.572
Natural Product Likeliness 1.295
NR-PPAR-gamma 0.41
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.993
HIA 0.91
CACO-2 -6.234
Distribution
MDCK 0.0000129
BBB 0.01
PPB 0.766906
VDSS 0.771
Metabolism
FU 0.271669
CYP1A2-inh 0.151
CYP1A2-sub 0.088
CYP2c19-inh 0.012
CYP2c19-sub 0.043
CYP2c9-inh 0.115
CYP2c9-sub 0.112
CYP2d6-inh 0.001
CYP2d6-sub 0.107
CYP3a4-inh 0.052
CYP3a4-sub 0.004
Excretion
CL 0.683
T12 0.752
Toxicity
hERG 0.013
Ames 0.069
ROA 0.004
SkinSen 0.854
Carcinogencity 0.026
EI 0.086
Respiratory 0.026
NR-Aromatase 0.728
Antiviral Prediction
Antiviral Yes
Prediction 0.731426
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A database of all the medicinal plants having PAN India presence.
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