Chemoinformaics analysis of 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-METHOXYCHROMEN-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 -3.642 nHRing 1
Solubility: LogP 2.494 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 0.535
Synth 2.493
Natural Product Likeliness 1.605
NR-PPAR-gamma 0.952
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.016
HIA 0.021
CACO-2 -5.011
MDCK 0.00000985
BBB 0.007
PPB 0.945182
VDSS 0.638
FU 0.0925092
CYP1A2-inh 0.962
CYP1A2-sub 0.666
CYP2c19-inh 0.098
CYP2c19-sub 0.049
CYP2c9-inh 0.613
CYP2c9-sub 0.845
CYP2d6-inh 0.557
CYP2d6-sub 0.295
CYP3a4-inh 0.451
CYP3a4-sub 0.084
CL 8.978
T12 0.924
hERG 0.041
Ames 0.677
ROA 0.114
SkinSen 0.88
Carcinogencity 0.045
EI 0.934
Respiratory 0.123
NR-Aromatase 0.892
Antiviral Yes
Prediction 0.788293