Chemoinformaics analysis of KAEMPFEROL-3-GLUCURONIDE


Molecular Weight 462.363 nRot 4
Heavy Atom Molecular Weight 444.219 nRig 25
Exact Molecular Weight 462.08 nRing 4
Solubility: LogS -4.081 nHRing 2
Solubility: LogP 0.659 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
QED 0.27
Synth 3.952
Natural Product Likeliness 1.868
NR-PPAR-gamma 0.945
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.195
HIA 0.469
CACO-2 -6.361
MDCK 0.0000132
BBB 0.03
PPB 0.88597
VDSS 0.69
FU 0.110395
CYP1A2-inh 0.05
CYP1A2-sub 0.023
CYP2c19-inh 0.024
CYP2c19-sub 0.042
CYP2c9-inh 0.012
CYP2c9-sub 0.597
CYP2d6-inh 0.018
CYP2d6-sub 0.133
CYP3a4-inh 0.042
CYP3a4-sub 0.003
CL 1.405
T12 0.89
hERG 0.011
Ames 0.318
ROA 0.102
SkinSen 0.032
Carcinogencity 0.064
EI 0.01
Respiratory 0.024
NR-Aromatase 0.853
Antiviral Yes
Prediction 0.828969