Chemoinformaics analysis of 5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)CHROMEN-4-ONE


Molecular Weight 302.238 nRot 1
Heavy Atom Molecular Weight 292.158 nRig 20
Exact Molecular Weight 302.043 nRing 3
Solubility: LogS -1.714 nHRing 1
Solubility: LogP 2.914 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 7 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 7 No. of Arom Bond 17
nHA 7 APOL 37.3319
nHD 5 BPOL 12.6361
QED 0.871
Synth 2.947
Natural Product Likeliness 1.627
NR-PPAR-gamma 0.028
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.032
Pgp-sub 0.092
HIA 0.004
CACO-2 -4.562
MDCK 0.000021
BBB 0.997
PPB 0.849991
VDSS 2.185
FU 0.100538
CYP1A2-inh 0.8
CYP1A2-sub 0.934
CYP2c19-inh 0.073
CYP2c19-sub 0.921
CYP2c9-inh 0.015
CYP2c9-sub 0.59
CYP2d6-inh 0.76
CYP2d6-sub 0.919
CYP3a4-inh 0.068
CYP3a4-sub 0.896
CL 10.647
T12 0.387
hERG 0.732
Ames 0.773
ROA 0.763
SkinSen 0.589
Carcinogencity 0.054
EI 0.012
Respiratory 0.785
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.823898