Chemoinformaics analysis of 1,2,3,4,5,6-HEXAMETHOXYXANTHEN-9-ONE


Molecular Weight 376.361 nRot 6
Heavy Atom Molecular Weight 356.201 nRig 17
Exact Molecular Weight 376.116 nRing 3
Solubility: LogS -3.499 nHRing 1
Solubility: LogP 2.346 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 8 No. of Arom Bond 16
nHA 8 APOL 51.4819
nHD 0 BPOL 33.0841
QED 0.607
Synth 2.555
Natural Product Likeliness 1.016
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.997
Pgp-sub 0
HIA 0.027
CACO-2 -4.591
MDCK 0.0000222
BBB 0.168
PPB 0.676215
VDSS 1.047
FU 0.420579
CYP1A2-inh 0.171
CYP1A2-sub 0.993
CYP2c19-inh 0.341
CYP2c19-sub 0.922
CYP2c9-inh 0.266
CYP2c9-sub 0.904
CYP2d6-inh 0
CYP2d6-sub 0.865
CYP3a4-inh 0.361
CYP3a4-sub 0.863
CL 3.161
T12 0.411
hERG 0.141
Ames 0.272
ROA 0.679
SkinSen 0.551
Carcinogencity 0.113
EI 0.167
Respiratory 0.16
NR-Aromatase 0.87
Antiviral Yes
Prediction 0.707831