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

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Chemoinformaics analysis of QUERCETIN 3-SOPHOROTRIOSIDE


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 -1.417 nHRing 4
Solubility: LogP -2.438 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 5.421
Natural Product Likeliness 1.583
NR-PPAR-gamma 0.774
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.978
HIA 0.997
CACO-2 -6.486
Distribution
MDCK 0.000227082
BBB 0.4
PPB 0.752526
VDSS 0.481
Metabolism
FU 0.315216
CYP1A2-inh 0.001
CYP1A2-sub 0.005
CYP2c19-inh 0.002
CYP2c19-sub 0.042
CYP2c9-inh 0
CYP2c9-sub 0.097
CYP2d6-inh 0
CYP2d6-sub 0.118
CYP3a4-inh 0.006
CYP3a4-sub 0
Excretion
CL 0.931
T12 0.572
Toxicity
hERG 0.014
Ames 0.411
ROA 0.037
SkinSen 0.011
Carcinogencity 0.036
EI 0.004
Respiratory 0.003
NR-Aromatase 0.882
Antiviral Prediction
Antiviral Yes
Prediction 0.791729
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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