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


Molecular Weight 300.266 nRot 2
Heavy Atom Molecular Weight 288.17 nRig 18
Exact Molecular Weight 300.063 nRing 3
Solubility: LogS -3.574 nHRing 1
Solubility: LogP 2.425 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 39.5335
nHD 3 BPOL 16.3785
QED 0.672
Synth 2.373
Natural Product Likeliness 1.394
NR-PPAR-gamma 0.935
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.953
HIA 0.01
CACO-2 -4.841
MDCK 0.0000083
BBB 0.014
PPB 0.965795
VDSS 0.557
FU 0.0449522
CYP1A2-inh 0.97
CYP1A2-sub 0.807
CYP2c19-inh 0.429
CYP2c19-sub 0.052
CYP2c9-inh 0.703
CYP2c9-sub 0.911
CYP2d6-inh 0.813
CYP2d6-sub 0.841
CYP3a4-inh 0.667
CYP3a4-sub 0.114
CL 7.709
T12 0.892
hERG 0.039
Ames 0.171
ROA 0.234
SkinSen 0.917
Carcinogencity 0.162
EI 0.943
Respiratory 0.151
NR-Aromatase 0.761
Antiviral Yes
Prediction 0.781209