Chemoinformaics analysis of 1-Hydroxy-3,5,6,7-tetramethoxyxanthen-9-one


Molecular Weight 332.308 nRot 4
Heavy Atom Molecular Weight 316.18 nRig 17
Exact Molecular Weight 332.09 nRing 3
Solubility: LogS -3.569 nHRing 1
Solubility: LogP 2.788 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 7 No. of Arom Bond 16
nHA 7 APOL 44.6727
nHD 1 BPOL 25.5993
QED 0.735
Synth 2.373
Natural Product Likeliness 1.151
NR-PPAR-gamma 0.776
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.952
Pgp-sub 0.001
HIA 0.015
CACO-2 -4.751
MDCK 0.0000393
BBB 0.028
PPB 0.75879
VDSS 0.948
FU 0.28075
CYP1A2-inh 0.691
CYP1A2-sub 0.981
CYP2c19-inh 0.313
CYP2c19-sub 0.843
CYP2c9-inh 0.407
CYP2c9-sub 0.91
CYP2d6-inh 0.153
CYP2d6-sub 0.879
CYP3a4-inh 0.459
CYP3a4-sub 0.464
CL 5.608
T12 0.576
hERG 0.026
Ames 0.522
ROA 0.451
SkinSen 0.618
Carcinogencity 0.032
EI 0.348
Respiratory 0.446
NR-Aromatase 0.854
Antiviral Yes
Prediction 0.805083