Chemoinformaics analysis of 5,8-trihydroxy-3-methoxyxanthone


Molecular Weight 598.51 nRot 7
Heavy Atom Molecular Weight 568.27 nRig 29
Exact Molecular Weight 598.153 nRing 5
Solubility: LogS -3.173 nHRing 3
Solubility: LogP -1.283 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 16 No. of Arom Bond 16
nHA 16 APOL 76.2558
nHD 9 BPOL 41.3802
QED 0.126
Synth 4.745
Natural Product Likeliness 1.809
NR-PPAR-gamma 0.904
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.992
HIA 0.979
CACO-2 -6.356
MDCK 0.0000994
BBB 0.292
PPB 0.694943
VDSS 0.728
FU 0.267128
CYP1A2-inh 0.007
CYP1A2-sub 0.044
CYP2c19-inh 0.006
CYP2c19-sub 0.101
CYP2c9-inh 0
CYP2c9-sub 0.293
CYP2d6-inh 0.001
CYP2d6-sub 0.179
CYP3a4-inh 0.003
CYP3a4-sub 0.003
CL 1.281
T12 0.35
hERG 0.007
Ames 0.783
ROA 0.026
SkinSen 0.023
Carcinogencity 0.287
EI 0.007
Respiratory 0.012
NR-Aromatase 0.881
Antiviral Yes
Prediction 0.643495