Chemoinformaics analysis of 1,2,6,8-TETRAHYDROXYXANTHEN-9-ONE


Molecular Weight 260.201 nRot 0
Heavy Atom Molecular Weight 252.137 nRig 13
Exact Molecular Weight 260.032 nRing 3
Solubility: LogS -3.33 nHRing 1
Solubility: LogP 4.961 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 0.689
Synth 2.41
Natural Product Likeliness 1.462
NR-PPAR-gamma 0.807
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.458
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.882
MDCK 0.0000229
BBB 0.055
PPB 0.994436
VDSS 1.565
FU 0.00921156
CYP1A2-inh 0.971
CYP1A2-sub 0.331
CYP2c19-inh 0.959
CYP2c19-sub 0.063
CYP2c9-inh 0.793
CYP2c9-sub 0.96
CYP2d6-inh 0.967
CYP2d6-sub 0.907
CYP3a4-inh 0.568
CYP3a4-sub 0.252
CL 17.658
T12 0.858
hERG 0.031
Ames 0.147
ROA 0.116
SkinSen 0.955
Carcinogencity 0.067
EI 0.945
Respiratory 0.129
NR-Aromatase 0.89
Antiviral Yes
Prediction 0.693464