Chemoinformaics analysis of 1,3-Dihydroxy-4,7-dimethoxyxanthone


Molecular Weight 288.255 nRot 2
Heavy Atom Molecular Weight 276.159 nRig 17
Exact Molecular Weight 288.063 nRing 3
Solubility: LogS -3.7 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 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 2.354
Natural Product Likeliness 1.264
NR-PPAR-gamma 0.89
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.108
Pgp-sub 0.003
HIA 0.022
CACO-2 -4.898
MDCK 0.0000154
BBB 0.012
PPB 0.881264
VDSS 0.856
FU 0.150453
CYP1A2-inh 0.97
CYP1A2-sub 0.96
CYP2c19-inh 0.313
CYP2c19-sub 0.114
CYP2c9-inh 0.617
CYP2c9-sub 0.918
CYP2d6-inh 0.549
CYP2d6-sub 0.749
CYP3a4-inh 0.404
CYP3a4-sub 0.186
CL 5.272
T12 0.712
hERG 0.009
Ames 0.708
ROA 0.259
SkinSen 0.732
Carcinogencity 0.102
EI 0.908
Respiratory 0.365
NR-Aromatase 0.811
Antiviral Yes
Prediction 0.687742