Chemoinformaics analysis of 1,2-Dimethoxy-3,8-dihydroxyxanthone


Molecular Weight 288.255 nRot 2
Heavy Atom Molecular Weight 276.159 nRig 17
Exact Molecular Weight 288.063 nRing 3
Solubility: LogS -3.236 nHRing 1
Solubility: LogP 2.693 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 2.498
Natural Product Likeliness 1.551
NR-PPAR-gamma 0.958
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.673
Pgp-sub 0.003
HIA 0.027
CACO-2 -4.884
MDCK 0.0000179
BBB 0.019
PPB 0.907023
VDSS 0.812
FU 0.159736
CYP1A2-inh 0.946
CYP1A2-sub 0.963
CYP2c19-inh 0.293
CYP2c19-sub 0.128
CYP2c9-inh 0.697
CYP2c9-sub 0.909
CYP2d6-inh 0.664
CYP2d6-sub 0.565
CYP3a4-inh 0.412
CYP3a4-sub 0.204
CL 2.389
T12 0.67
hERG 0.039
Ames 0.668
ROA 0.205
SkinSen 0.806
Carcinogencity 0.065
EI 0.974
Respiratory 0.148
NR-Aromatase 0.765
Antiviral Yes
Prediction 0.690394