Chemoinformaics analysis of 3,6-diacetoxy-1-hydroxy-7-methoxy-xanthen-9-one


Molecular Weight 358.302 nRot 3
Heavy Atom Molecular Weight 344.19 nRig 19
Exact Molecular Weight 358.069 nRing 3
Solubility: LogS -4.478 nHRing 1
Solubility: LogP 2.597 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 26 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 8 No. of Arom Bond 16
nHA 8 APOL 45.8111
nHD 1 BPOL 23.5929
QED 0.432
Synth 2.451
Natural Product Likeliness 1.021
NR-PPAR-gamma 0.794
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.485
Pgp-sub 0.005
HIA 0.321
CACO-2 -4.892
MDCK 0.0000667
BBB 0.065
PPB 0.802981
VDSS 0.827
FU 0.290933
CYP1A2-inh 0.855
CYP1A2-sub 0.7
CYP2c19-inh 0.259
CYP2c19-sub 0.073
CYP2c9-inh 0.699
CYP2c9-sub 0.818
CYP2d6-inh 0.272
CYP2d6-sub 0.295
CYP3a4-inh 0.475
CYP3a4-sub 0.182
CL 1.659
T12 0.686
hERG 0.002
Ames 0.354
ROA 0.632
SkinSen 0.932
Carcinogencity 0.05
EI 0.864
Respiratory 0.301
NR-Aromatase 0.295
Antiviral Yes
Prediction 0.839175