Chemoinformaics analysis of 2,7-Dihydroxy-3-methoxy-9H-xanthen-9-one


Molecular Weight 691.267 nRot 44
Heavy Atom Molecular Weight 596.515 nRig 27
Exact Molecular Weight 690.725 nRing 0
Solubility: LogS -3.069 nHRing 0
Solubility: LogP 3.933 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 143 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 49 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 94 No. of Saturated Hetero Cycles 0
No. of Carbon atom 47 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 142.773
nHD 0 BPOL 96.9055
QED 0.606
Synth 3.907
Natural Product Likeliness 0.957
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.972
Pgp-sub 0.672
HIA 0.004
CACO-2 -5.15
MDCK 0.0000126
BBB 0.203
PPB 0.806403
VDSS 1.56
FU 0.0746687
CYP1A2-inh 0.019
CYP1A2-sub 0.945
CYP2c19-inh 0.044
CYP2c19-sub 0.962
CYP2c9-inh 0.003
CYP2c9-sub 0.308
CYP2d6-inh 0.35
CYP2d6-sub 0.953
CYP3a4-inh 0.149
CYP3a4-sub 0.937
CL 6.562
T12 0.405
hERG 0.944
Ames 0.054
ROA 0.31
SkinSen 0.137
Carcinogencity 0.016
EI 0.006
Respiratory 0.763
NR-Aromatase 0.328
Antiviral Yes
Prediction 0.529414