Chemoinformaics analysis of 1,8-dihydroxy-3,5-dimethoxy-xanthone


Molecular Weight 288.255 nRot 2
Heavy Atom Molecular Weight 276.159 nRig 17
Exact Molecular Weight 288.063 nRing 3
Solubility: LogS -3.732 nHRing 1
Solubility: LogP 3.034 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 37.8635
nHD 2 BPOL 18.1145
QED 0.704
Synth 2.353
Natural Product Likeliness 1.382
NR-PPAR-gamma 0.958
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.062
Pgp-sub 0.005
HIA 0.031
CACO-2 -4.896
MDCK 0.000015
BBB 0.01
PPB 0.873502
VDSS 0.959
FU 0.141791
CYP1A2-inh 0.973
CYP1A2-sub 0.964
CYP2c19-inh 0.337
CYP2c19-sub 0.107
CYP2c9-inh 0.67
CYP2c9-sub 0.934
CYP2d6-inh 0.589
CYP2d6-sub 0.874
CYP3a4-inh 0.311
CYP3a4-sub 0.169
CL 5.548
T12 0.652
hERG 0.006
Ames 0.715
ROA 0.211
SkinSen 0.647
Carcinogencity 0.11
EI 0.903
Respiratory 0.406
NR-Aromatase 0.826
Antiviral Yes
Prediction 0.689321