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

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Chemoinformaics analysis of THEAFLAVIN-3-GALLATE


Physiochemical Properties
Molecular Weight 716.604 nRot 4
Heavy Atom Molecular Weight 688.38 nRig 42
Exact Molecular Weight 716.138 nRing 7
Solubility: LogS -4.583 nHRing 2
Solubility: LogP 2.599 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 52 No. of Aromatic Carbocycles 5
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 29
No. of Oxygen atom 16 No. of Arom Bond 30
nHA 16 APOL 91.6222
nHD 11 BPOL 35.0338
Medicinal Chemistry Properties
QED 0.094
Synth 4.888
Natural Product Likeliness 1.576
NR-PPAR-gamma 0.808
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.092
Pgp-sub 0
HIA 0.994
CACO-2 -6.909
Distribution
MDCK 0.00000375
BBB 0.001
PPB 0.845026
VDSS 0.463
Metabolism
FU 0.151705
CYP1A2-inh 0.15
CYP1A2-sub 0.059
CYP2c19-inh 0.023
CYP2c19-sub 0.03
CYP2c9-inh 0.546
CYP2c9-sub 0.219
CYP2d6-inh 0.001
CYP2d6-sub 0.155
CYP3a4-inh 0.056
CYP3a4-sub 0.059
Excretion
CL 9.496
T12 0.842
Toxicity
hERG 0.032
Ames 0.13
ROA 0.063
SkinSen 0.974
Carcinogencity 0.009
EI 0.924
Respiratory 0.006
NR-Aromatase 0.425
Antiviral Prediction
Antiviral Yes
Prediction 0.836989
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A database of all the medicinal plants having PAN India presence.
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