Chemoinformaics analysis of 1,3,5,6-TETRAHYDROXYXANTHEN-9-ONE


Molecular Weight 260.201 nRot 0
Heavy Atom Molecular Weight 252.137 nRig 1
Exact Molecular Weight 260.032 nRing 3
Solubility: LogS 0.527 nHRing 1
Solubility: LogP 0.726 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 31.8563
nHD 4 BPOL 10.6297
QED 0.513
Synth 1.719
Natural Product Likeliness 0.438
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.005
HIA 0.005
CACO-2 -4.894
MDCK 0.000292569
BBB 0.961
PPB 0.407545
VDSS 0.394
FU 0.651115
CYP1A2-inh 0.025
CYP1A2-sub 0.239
CYP2c19-inh 0.025
CYP2c19-sub 0.219
CYP2c9-inh 0.006
CYP2c9-sub 0.721
CYP2d6-inh 0.025
CYP2d6-sub 0.145
CYP3a4-inh 0.012
CYP3a4-sub 0.092
CL 3.703
T12 0.797
hERG 0.009
Ames 0.011
ROA 0.462
SkinSen 0.239
Carcinogencity 0.038
EI 0.994
Respiratory 0.054
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.693464