Chemoinformaics analysis of 1-Hydroxy-7-methoxyxanthone


Molecular Weight 242.23 nRot 1
Heavy Atom Molecular Weight 232.15 nRig 17
Exact Molecular Weight 242.058 nRing 3
Solubility: LogS -3.621 nHRing 1
Solubility: LogP 3.298 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 4 APOL 33.2559
nHD 1 BPOL 14.3721
QED 0.666
Synth 2.004
Natural Product Likeliness 0.717
NR-PPAR-gamma 0.908
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.021
Pgp-sub 0.529
HIA 0.005
CACO-2 -4.807
MDCK 0.000019
BBB 0.088
PPB 0.929131
VDSS 0.641
FU 0.0891249
CYP1A2-inh 0.982
CYP1A2-sub 0.934
CYP2c19-inh 0.864
CYP2c19-sub 0.15
CYP2c9-inh 0.718
CYP2c9-sub 0.945
CYP2d6-inh 0.774
CYP2d6-sub 0.914
CYP3a4-inh 0.564
CYP3a4-sub 0.23
CL 2.594
T12 0.387
hERG 0.043
Ames 0.779
ROA 0.106
SkinSen 0.913
Carcinogencity 0.864
EI 0.987
Respiratory 0.318
NR-Aromatase 0.396
Antiviral Yes
Prediction 0.633716