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

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Chemoinformaics analysis of QUERCETAGETIN


Physiochemical Properties
Molecular Weight 318.237 nRot 1
Heavy Atom Molecular Weight 308.157 nRig 18
Exact Molecular Weight 318.038 nRing 3
Solubility: LogS -3.536 nHRing 1
Solubility: LogP 1.588 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 8 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 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 8 No. of Arom Bond 17
nHA 8 APOL 38.1339
nHD 6 BPOL 12.6361
Medicinal Chemistry Properties
QED 0.371
Synth 2.686
Natural Product Likeliness 1.655
NR-PPAR-gamma 0.955
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.009
Pgp-sub 0.003
HIA 0.036
CACO-2 -5.519
Distribution
MDCK 0.00000632
BBB 0.003
PPB 0.952819
VDSS 0.603
Metabolism
FU 0.115543
CYP1A2-inh 0.697
CYP1A2-sub 0.095
CYP2c19-inh 0.022
CYP2c19-sub 0.039
CYP2c9-inh 0.563
CYP2c9-sub 0.202
CYP2d6-inh 0.054
CYP2d6-sub 0.162
CYP3a4-inh 0.097
CYP3a4-sub 0.024
Excretion
CL 7.705
T12 0.936
Toxicity
hERG 0.117
Ames 0.656
ROA 0.023
SkinSen 0.945
Carcinogencity 0.05
EI 0.934
Respiratory 0.045
NR-Aromatase 0.908
Antiviral Prediction
Antiviral Yes
Prediction 0.721381
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A database of all the medicinal plants having PAN India presence.
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