Chemoinformaics analysis of Xanthen-9-one, 6,8-dihydroxy-1,2-dimethoxy-


Molecular Weight 288.255 nRot 2
Heavy Atom Molecular Weight 276.159 nRig 17
Exact Molecular Weight 288.063 nRing 3
Solubility: LogS -3.225 nHRing 1
Solubility: LogP 2.499 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 2.385
Natural Product Likeliness 1.449
NR-PPAR-gamma 0.934
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.58
HIA 0.036
CACO-2 -4.846
MDCK 0.0000138
BBB 0.011
PPB 0.899264
VDSS 0.906
FU 0.159559
CYP1A2-inh 0.961
CYP1A2-sub 0.962
CYP2c19-inh 0.337
CYP2c19-sub 0.094
CYP2c9-inh 0.62
CYP2c9-sub 0.939
CYP2d6-inh 0.729
CYP2d6-sub 0.863
CYP3a4-inh 0.524
CYP3a4-sub 0.183
CL 4.796
T12 0.795
hERG 0.017
Ames 0.616
ROA 0.134
SkinSen 0.703
Carcinogencity 0.036
EI 0.957
Respiratory 0.242
NR-Aromatase 0.777
Antiviral Yes
Prediction 0.68756