Chemoinformaics analysis of 1,5,6-TRIHYDROXY-3-METHOXYXANTHEN-9-ONE


Molecular Weight 274.228 nRot 1
Heavy Atom Molecular Weight 264.148 nRig 17
Exact Molecular Weight 274.048 nRing 3
Solubility: LogS -3.479 nHRing 1
Solubility: LogP 2.524 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 0.464
Synth 2.401
Natural Product Likeliness 1.364
NR-PPAR-gamma 0.968
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.05
HIA 0.034
CACO-2 -5.054
MDCK 0.00000961
BBB 0.008
PPB 0.923289
VDSS 0.754
FU 0.126322
CYP1A2-inh 0.973
CYP1A2-sub 0.894
CYP2c19-inh 0.06
CYP2c19-sub 0.065
CYP2c9-inh 0.58
CYP2c9-sub 0.857
CYP2d6-inh 0.45
CYP2d6-sub 0.356
CYP3a4-inh 0.147
CYP3a4-sub 0.093
CL 6.606
T12 0.849
hERG 0.006
Ames 0.728
ROA 0.186
SkinSen 0.91
Carcinogencity 0.196
EI 0.93
Respiratory 0.25
NR-Aromatase 0.838
Antiviral Yes
Prediction 0.667057