Chemoinformaics analysis of 2-Hydroxy-3,4-dimethoxyxanthen-9-one


Molecular Weight 272.256 nRot 2
Heavy Atom Molecular Weight 260.16 nRig 17
Exact Molecular Weight 272.068 nRing 3
Solubility: LogS -3.619 nHRing 1
Solubility: LogP 2.761 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 5 APOL 37.0615
nHD 1 BPOL 18.1145
QED 0.726
Synth 2.247
Natural Product Likeliness 1.056
NR-PPAR-gamma 0.392
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.387
Pgp-sub 0.003
HIA 0.008
CACO-2 -4.824
MDCK 0.0000287
BBB 0.092
PPB 0.8677
VDSS 0.783
FU 0.1562
CYP1A2-inh 0.96
CYP1A2-sub 0.961
CYP2c19-inh 0.545
CYP2c19-sub 0.618
CYP2c9-inh 0.523
CYP2c9-sub 0.872
CYP2d6-inh 0.507
CYP2d6-sub 0.537
CYP3a4-inh 0.561
CYP3a4-sub 0.313
CL 3.339
T12 0.628
hERG 0.021
Ames 0.729
ROA 0.579
SkinSen 0.76
Carcinogencity 0.567
EI 0.765
Respiratory 0.387
NR-Aromatase 0.829
Antiviral Yes
Prediction 0.715144