Chemoinformaics analysis of 1,3,5,8-Tetrahydroxyxanthone


Molecular Weight 260.201 nRot 0
Heavy Atom Molecular Weight 252.137 nRig 17
Exact Molecular Weight 260.032 nRing 3
Solubility: LogS -3.553 nHRing 1
Solubility: LogP 2.028 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 0.362
Synth 2.607
Natural Product Likeliness 1.921
NR-PPAR-gamma 0.954
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.018
HIA 0.029
CACO-2 -5.075
MDCK 0.00000633
BBB 0.009
PPB 0.95309
VDSS 0.705
FU 0.104207
CYP1A2-inh 0.978
CYP1A2-sub 0.281
CYP2c19-inh 0.058
CYP2c19-sub 0.05
CYP2c9-inh 0.594
CYP2c9-sub 0.88
CYP2d6-inh 0.398
CYP2d6-sub 0.248
CYP3a4-inh 0.176
CYP3a4-sub 0.053
CL 7.543
T12 0.91
hERG 0.005
Ames 0.736
ROA 0.081
SkinSen 0.915
Carcinogencity 0.123
EI 0.953
Respiratory 0.15
NR-Aromatase 0.756
Antiviral Yes
Prediction 0.693464