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


Molecular Weight 286.239 nRot 1
Heavy Atom Molecular Weight 276.159 nRig 23
Exact Molecular Weight 286.048 nRing 3
Solubility: LogS -3.432 nHRing 1
Solubility: LogP 4.998 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 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 6 No. of Arom Bond 17
nHA 6 APOL 36.5299
nHD 4 BPOL 12.6361
QED 0.107
Synth 3.01
Natural Product Likeliness 1.163
NR-PPAR-gamma 0.982
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.017
Pgp-sub 0.014
HIA 0.023
CACO-2 -5.333
MDCK 0.0000132
BBB 0.004
PPB 1.01821
VDSS 0.376
FU 0.00852232
CYP1A2-inh 0.803
CYP1A2-sub 0.192
CYP2c19-inh 0.858
CYP2c19-sub 0.051
CYP2c9-inh 0.904
CYP2c9-sub 0.932
CYP2d6-inh 0.782
CYP2d6-sub 0.849
CYP3a4-inh 0.501
CYP3a4-sub 0.197
CL 11.553
T12 0.945
hERG 0.089
Ames 0.713
ROA 0.419
SkinSen 0.967
Carcinogencity 0.619
EI 0.891
Respiratory 0.266
NR-Aromatase 0.863
Antiviral Yes
Prediction 0.755271