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

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Chemoinformaics analysis of Kaempferol 3-glucuronide


Physiochemical Properties
Molecular Weight 462.363 nRot 4
Heavy Atom Molecular Weight 444.219 nRig 38
Exact Molecular Weight 462.08 nRing 4
Solubility: LogS -1.997 nHRing 2
Solubility: LogP -0.49 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 11 APOL 56.6963
nHD 7 BPOL 25.0017
Medicinal Chemistry Properties
QED 0.13
Synth 5.979
Natural Product Likeliness 2.327
NR-PPAR-gamma 0.096
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.021
Pgp-sub 0.08
HIA 0.996
CACO-2 -5.879
Distribution
MDCK 0.00023474
BBB 0.104
PPB 0.464634
VDSS 0.073
Metabolism
FU 0.13607
CYP1A2-inh 0
CYP1A2-sub 0.092
CYP2c19-inh 0.001
CYP2c19-sub 0.072
CYP2c9-inh 0
CYP2c9-sub 0.082
CYP2d6-inh 0
CYP2d6-sub 0.119
CYP3a4-inh 0.002
CYP3a4-sub 0.016
Excretion
CL 0.644
T12 0.054
Toxicity
hERG 0.012
Ames 0.085
ROA 0.792
SkinSen 0.001
Carcinogencity 0.064
EI 0.002
Respiratory 0.049
NR-Aromatase 0.182
Antiviral Prediction
Antiviral Yes
Prediction 0.828969
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