Chemoinformaics analysis of 1,3,6-TRIHYDROXY-5-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 -3.609 nHRing 1
Solubility: LogP 2.251 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 2.498
Natural Product Likeliness 1.708
NR-PPAR-gamma 0.94
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.28
HIA 0.024
CACO-2 -4.982
MDCK 0.0000117
BBB 0.009
PPB 0.921447
VDSS 0.768
FU 0.131878
CYP1A2-inh 0.976
CYP1A2-sub 0.886
CYP2c19-inh 0.101
CYP2c19-sub 0.061
CYP2c9-inh 0.574
CYP2c9-sub 0.909
CYP2d6-inh 0.587
CYP2d6-sub 0.297
CYP3a4-inh 0.406
CYP3a4-sub 0.103
CL 8.069
T12 0.872
hERG 0.007
Ames 0.696
ROA 0.245
SkinSen 0.882
Carcinogencity 0.069
EI 0.928
Respiratory 0.325
NR-Aromatase 0.843
Antiviral Yes
Prediction 0.68611