Chemoinformaics analysis of 3,5,7-TRIHYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)CHROMEN-4-ONE


Molecular Weight 316.265 nRot 2
Heavy Atom Molecular Weight 304.169 nRig 18
Exact Molecular Weight 316.058 nRing 3
Solubility: LogS -3.74 nHRing 1
Solubility: LogP 2.553 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 7 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 7 No. of Arom Bond 17
nHA 7 APOL 40.3355
nHD 4 BPOL 16.3785
QED 0.572
Synth 2.47
Natural Product Likeliness 1.545
NR-PPAR-gamma 0.957
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.048
HIA 0.024
CACO-2 -5.064
MDCK 0.00000945
BBB 0.005
PPB 0.962908
VDSS 0.646
FU 0.0809291
CYP1A2-inh 0.963
CYP1A2-sub 0.774
CYP2c19-inh 0.123
CYP2c19-sub 0.049
CYP2c9-inh 0.675
CYP2c9-sub 0.829
CYP2d6-inh 0.601
CYP2d6-sub 0.289
CYP3a4-inh 0.542
CYP3a4-sub 0.088
CL 7.014
T12 0.914
hERG 0.058
Ames 0.611
ROA 0.07
SkinSen 0.785
Carcinogencity 0.036
EI 0.916
Respiratory 0.136
NR-Aromatase 0.898
Antiviral Yes
Prediction 0.788293