Chemoinformaics analysis of 1,5,6-TRIHYDROXY-3,7-DIMETHOXYXANTHEN-9-ONE


Molecular Weight 304.254 nRot 2
Heavy Atom Molecular Weight 292.158 nRig 17
Exact Molecular Weight 304.058 nRing 3
Solubility: LogS -3.541 nHRing 1
Solubility: LogP 2.34 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 7 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 7 No. of Arom Bond 16
nHA 7 APOL 38.6655
nHD 3 BPOL 18.1145
QED 0.491
Synth 2.499
Natural Product Likeliness 1.388
NR-PPAR-gamma 0.969
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.219
Pgp-sub 0.015
HIA 0.124
CACO-2 -5.122
MDCK 0.0000126
BBB 0.007
PPB 0.871645
VDSS 0.915
FU 0.195773
CYP1A2-inh 0.913
CYP1A2-sub 0.962
CYP2c19-inh 0.043
CYP2c19-sub 0.105
CYP2c9-inh 0.544
CYP2c9-sub 0.807
CYP2d6-inh 0.238
CYP2d6-sub 0.359
CYP3a4-inh 0.16
CYP3a4-sub 0.111
CL 6.696
T12 0.852
hERG 0.014
Ames 0.634
ROA 0.171
SkinSen 0.884
Carcinogencity 0.031
EI 0.882
Respiratory 0.274
NR-Aromatase 0.835
Antiviral Yes
Prediction 0.684729