Chemoinformaics analysis of 3,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one


Molecular Weight 1897.59 nRot 10
Heavy Atom Molecular Weight 1825.01 nRig 18
Exact Molecular Weight 1896.35 nRing 18
Solubility: LogS -3.675 nHRing 6
Solubility: LogP 2.318 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 18
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 210 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 138 No. of Aromatic Carbocycles 12
nHetero 42 No. of Aromatic Hetero Cycles 6
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 72 No. of Saturated Hetero Cycles 0
No. of Carbon atom 96 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 96
No. of Oxygen atom 42 No. of Arom Bond 102
nHA 42 APOL 242.013
nHD 26 BPOL 94.7989
QED 0.535
Synth 2.447
Natural Product Likeliness 1.098
NR-PPAR-gamma 0.933
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.008
HIA 0.02
CACO-2 -5.016
MDCK 0.0000107
BBB 0.009
PPB 0.927254
VDSS 0.589
FU 0.10252
CYP1A2-inh 0.925
CYP1A2-sub 0.534
CYP2c19-inh 0.054
CYP2c19-sub 0.05
CYP2c9-inh 0.509
CYP2c9-sub 0.605
CYP2d6-inh 0.219
CYP2d6-sub 0.287
CYP3a4-inh 0.328
CYP3a4-sub 0.11
CL 10.158
T12 0.927
hERG 0.039
Ames 0.736
ROA 0.137
SkinSen 0.932
Carcinogencity 0.084
EI 0.932
Respiratory 0.091
NR-Aromatase 0.9
Antiviral Yes
Prediction 0.649733