Chemoinformaics analysis of 1,7-Dihydroxy-3,5,6-trimethoxyxanthen-9-one


Molecular Weight 318.281 nRot 3
Heavy Atom Molecular Weight 304.169 nRig 17
Exact Molecular Weight 318.074 nRing 3
Solubility: LogS -3.584 nHRing 1
Solubility: LogP 2.773 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 7 No. of Arom Bond 16
nHA 7 APOL 41.6691
nHD 2 BPOL 21.8569
QED 0.715
Synth 2.532
Natural Product Likeliness 1.441
NR-PPAR-gamma 0.925
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.692
Pgp-sub 0.002
HIA 0.044
CACO-2 -4.944
MDCK 0.000026
BBB 0.011
PPB 0.837519
VDSS 0.924
FU 0.213128
CYP1A2-inh 0.926
CYP1A2-sub 0.969
CYP2c19-inh 0.163
CYP2c19-sub 0.344
CYP2c9-inh 0.479
CYP2c9-sub 0.896
CYP2d6-inh 0.36
CYP2d6-sub 0.614
CYP3a4-inh 0.395
CYP3a4-sub 0.19
CL 5.638
T12 0.672
hERG 0.025
Ames 0.603
ROA 0.411
SkinSen 0.797
Carcinogencity 0.027
EI 0.852
Respiratory 0.371
NR-Aromatase 0.843
Antiviral Yes
Prediction 0.828355