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

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Chemoinformaics analysis of QUERCETIN-3-TRIGLUCOSIDE


Physiochemical Properties
Molecular Weight 788.661 nRot 10
Heavy Atom Molecular Weight 748.341 nRig 36
Exact Molecular Weight 788.201 nRing 6
Solubility: LogS -1.568 nHRing 4
Solubility: LogP -2.663 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 95 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 55 No. of Aromatic Carbocycles 2
nHetero 22 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 22 No. of Arom Bond 17
nHA 22 APOL 99.4257
nHD 14 BPOL 53.1483
Medicinal Chemistry Properties
QED 0.086
Synth 5.43
Natural Product Likeliness 1.492
NR-PPAR-gamma 0.904
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.984
HIA 0.997
CACO-2 -6.459
Distribution
MDCK 0.000136375
BBB 0.353
PPB 0.776617
VDSS 0.552
Metabolism
FU 0.307904
CYP1A2-inh 0.001
CYP1A2-sub 0.006
CYP2c19-inh 0.004
CYP2c19-sub 0.041
CYP2c9-inh 0
CYP2c9-sub 0.138
CYP2d6-inh 0
CYP2d6-sub 0.116
CYP3a4-inh 0.004
CYP3a4-sub 0
Excretion
CL 0.912
T12 0.465
Toxicity
hERG 0.044
Ames 0.477
ROA 0.032
SkinSen 0.015
Carcinogencity 0.039
EI 0.006
Respiratory 0.003
NR-Aromatase 0.851
Antiviral Prediction
Antiviral Yes
Prediction 0.752157
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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