Chemoinformaics analysis of Chrysin-7-O-glucuronide


Molecular Weight 430.365 nRot 4
Heavy Atom Molecular Weight 412.221 nRig 25
Exact Molecular Weight 430.09 nRing 4
Solubility: LogS -3.974 nHRing 2
Solubility: LogP 1.95 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 10 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 10 No. of Arom Bond 17
nHA 9 APOL 55.0923
nHD 5 BPOL 25.0017
QED 0.392
Synth 3.767
Natural Product Likeliness 1.621
NR-PPAR-gamma 0.883
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.577
HIA 0.441
CACO-2 -6.34
MDCK 0.0000176
BBB 0.043
PPB 0.901939
VDSS 0.605
FU 0.063719
CYP1A2-inh 0.1
CYP1A2-sub 0.044
CYP2c19-inh 0.057
CYP2c19-sub 0.055
CYP2c9-inh 0.025
CYP2c9-sub 0.45
CYP2d6-inh 0.023
CYP2d6-sub 0.143
CYP3a4-inh 0.011
CYP3a4-sub 0.008
CL 0.792
T12 0.788
hERG 0.069
Ames 0.035
ROA 0.028
SkinSen 0.13
Carcinogencity 0.283
EI 0.039
Respiratory 0.073
NR-Aromatase 0.231
Antiviral Yes
Prediction 0.854654