Chemoinformaics analysis of 1,3,5-TRIHYDROXY-6-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 -3.533 nHRing 1
Solubility: LogP 2.155 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 2.415
Natural Product Likeliness 1.555
NR-PPAR-gamma 0.957
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.429
HIA 0.036
CACO-2 -5.007
MDCK 0.0000105
BBB 0.008
PPB 0.918888
VDSS 0.802
FU 0.131353
CYP1A2-inh 0.97
CYP1A2-sub 0.917
CYP2c19-inh 0.095
CYP2c19-sub 0.064
CYP2c9-inh 0.616
CYP2c9-sub 0.891
CYP2d6-inh 0.586
CYP2d6-sub 0.393
CYP3a4-inh 0.311
CYP3a4-sub 0.107
CL 7.574
T12 0.884
hERG 0.006
Ames 0.685
ROA 0.167
SkinSen 0.869
Carcinogencity 0.094
EI 0.922
Respiratory 0.296
NR-Aromatase 0.86
Antiviral Yes
Prediction 0.68611