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

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Chemoinformaics analysis of TETRAGALLOYLQUINIC-ACID


Physiochemical Properties
Molecular Weight 800.587 nRot 9
Heavy Atom Molecular Weight 772.363 nRig 35
Exact Molecular Weight 800.107 nRing 5
Solubility: LogS -2.246 nHRing 0
Solubility: LogP 1.654 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 57 No. of Aromatic Carbocycles 4
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 22 No. of Arom Bond 24
nHA 21 APOL 94.7642
nHD 13 BPOL 39.3738
Medicinal Chemistry Properties
QED 0.065
Synth 4.23
Natural Product Likeliness 0.854
NR-PPAR-gamma 0.145
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.997
CACO-2 -6.878
Distribution
MDCK 0.00000871
BBB 0.002
PPB 0.827467
VDSS 0.368
Metabolism
FU 0.219534
CYP1A2-inh 0.339
CYP1A2-sub 0.008
CYP2c19-inh 0.015
CYP2c19-sub 0.017
CYP2c9-inh 0.361
CYP2c9-sub 0.013
CYP2d6-inh 0
CYP2d6-sub 0.051
CYP3a4-inh 0.015
CYP3a4-sub 0.024
Excretion
CL 9.583
T12 0.989
Toxicity
hERG 0.014
Ames 0.015
ROA 0
SkinSen 0.958
Carcinogencity 0.001
EI 0.937
Respiratory 0.001
NR-Aromatase 0.152
Antiviral Prediction
Antiviral Yes
Prediction 0.807749
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A database of all the medicinal plants having PAN India presence.
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