Chemoinformaics analysis of 1,7-dihydroxy-3,8-dimethoxyxanthone


Molecular Weight 288.255 nRot 2
Heavy Atom Molecular Weight 276.159 nRig 17
Exact Molecular Weight 288.063 nRing 3
Solubility: LogS -3.476 nHRing 1
Solubility: LogP 2.928 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 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 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 6 No. of Arom Bond 16
nHA 6 APOL 37.8635
nHD 2 BPOL 18.1145
QED 0.704
Synth 2.44
Natural Product Likeliness 1.484
NR-PPAR-gamma 0.956
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.217
Pgp-sub 0.038
HIA 0.026
CACO-2 -4.9
MDCK 0.0000133
BBB 0.012
PPB 0.903701
VDSS 0.859
FU 0.148714
CYP1A2-inh 0.974
CYP1A2-sub 0.96
CYP2c19-inh 0.388
CYP2c19-sub 0.098
CYP2c9-inh 0.664
CYP2c9-sub 0.937
CYP2d6-inh 0.72
CYP2d6-sub 0.875
CYP3a4-inh 0.409
CYP3a4-sub 0.172
CL 3.562
T12 0.67
hERG 0.015
Ames 0.649
ROA 0.142
SkinSen 0.789
Carcinogencity 0.047
EI 0.973
Respiratory 0.226
NR-Aromatase 0.731
Antiviral Yes
Prediction 0.68759