Chemoinformaics analysis of 1,3,5,8-tetrahydroxy xanthone


Molecular Weight 328.32 nRot 2
Heavy Atom Molecular Weight 312.192 nRig 18
Exact Molecular Weight 328.095 nRing 3
Solubility: LogS -3.159 nHRing 1
Solubility: LogP 4.379 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 45.5407
nHD 4 BPOL 18.6553
QED 0.326
Synth 2.935
Natural Product Likeliness 2.27
NR-PPAR-gamma 0.968
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.135
HIA 0.058
CACO-2 -4.976
MDCK 0.00000947
BBB 0.004
PPB 0.917089
VDSS 0.663
FU 0.11491
CYP1A2-inh 0.912
CYP1A2-sub 0.276
CYP2c19-inh 0.265
CYP2c19-sub 0.054
CYP2c9-inh 0.739
CYP2c9-sub 0.794
CYP2d6-inh 0.501
CYP2d6-sub 0.203
CYP3a4-inh 0.105
CYP3a4-sub 0.05
CL 6.901
T12 0.798
hERG 0.003
Ames 0.708
ROA 0.216
SkinSen 0.905
Carcinogencity 0.236
EI 0.908
Respiratory 0.131
NR-Aromatase 0.815
Antiviral Yes
Prediction 0.78769