Chemoinformaics analysis of 1,6-Dihydroxy-3,5,7-trimethoxyxanthen-9-one


Molecular Weight 318.281 nRot 3
Heavy Atom Molecular Weight 304.169 nRig 17
Exact Molecular Weight 318.074 nRing 3
Solubility: LogS -3.838 nHRing 1
Solubility: LogP 2.644 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 41.6691
nHD 2 BPOL 21.8569
QED 0.715
Synth 2.45
Natural Product Likeliness 1.416
NR-PPAR-gamma 0.96
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.743
Pgp-sub 0.003
HIA 0.042
CACO-2 -4.968
MDCK 0.0000265
BBB 0.011
PPB 0.813868
VDSS 0.945
FU 0.237395
CYP1A2-inh 0.887
CYP1A2-sub 0.973
CYP2c19-inh 0.148
CYP2c19-sub 0.516
CYP2c9-inh 0.519
CYP2c9-sub 0.877
CYP2d6-inh 0.303
CYP2d6-sub 0.71
CYP3a4-inh 0.356
CYP3a4-sub 0.203
CL 5.026
T12 0.768
hERG 0.019
Ames 0.588
ROA 0.381
SkinSen 0.786
Carcinogencity 0.028
EI 0.73
Respiratory 0.421
NR-Aromatase 0.88
Antiviral Yes
Prediction 0.828355