Chemoinformaics analysis of 1,6-DIHYDROXY-5-METHOXYXANTHEN-9-ONE


Molecular Weight 258.229 nRot 1
Heavy Atom Molecular Weight 248.149 nRig 17
Exact Molecular Weight 258.053 nRing 3
Solubility: LogS -3.648 nHRing 1
Solubility: LogP 2.733 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 5 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 5 No. of Arom Bond 16
nHA 5 APOL 34.0579
nHD 2 BPOL 14.3721
QED 0.655
Synth 2.35
Natural Product Likeliness 1.4
NR-PPAR-gamma 0.955
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.007
HIA 0.012
CACO-2 -4.894
MDCK 0.0000188
BBB 0.022
PPB 0.927719
VDSS 0.681
FU 0.1193
CYP1A2-inh 0.978
CYP1A2-sub 0.915
CYP2c19-inh 0.364
CYP2c19-sub 0.089
CYP2c9-inh 0.685
CYP2c9-sub 0.914
CYP2d6-inh 0.692
CYP2d6-sub 0.466
CYP3a4-inh 0.421
CYP3a4-sub 0.168
CL 4.336
T12 0.765
hERG 0.007
Ames 0.764
ROA 0.337
SkinSen 0.854
Carcinogencity 0.868
EI 0.932
Respiratory 0.347
NR-Aromatase 0.855
Antiviral Yes
Prediction 0.651562