Chemoinformaics analysis of 1,3,8-trihydroxy-5-methoxy xanthone


Molecular Weight 274.228 nRot 1
Heavy Atom Molecular Weight 264.148 nRig 17
Exact Molecular Weight 274.048 nRing 3
Solubility: LogS -3.584 nHRing 1
Solubility: LogP 2.401 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 34.8599
nHD 3 BPOL 14.3721
QED 0.587
Synth 2.45
Natural Product Likeliness 1.688
NR-PPAR-gamma 0.952
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.319
HIA 0.036
CACO-2 -4.956
MDCK 0.00000901
BBB 0.008
PPB 0.918757
VDSS 0.901
FU 0.12447
CYP1A2-inh 0.976
CYP1A2-sub 0.905
CYP2c19-inh 0.12
CYP2c19-sub 0.059
CYP2c9-inh 0.633
CYP2c9-sub 0.929
CYP2d6-inh 0.573
CYP2d6-sub 0.492
CYP3a4-inh 0.314
CYP3a4-sub 0.112
CL 7.692
T12 0.87
hERG 0.005
Ames 0.706
ROA 0.104
SkinSen 0.866
Carcinogencity 0.072
EI 0.933
Respiratory 0.283
NR-Aromatase 0.833
Antiviral Yes
Prediction 0.68611