Chemoinformaics analysis of 1-HYDROXY-3,5,6-TRIMETHOXYXANTHEN-9-ONE


Molecular Weight 302.282 nRot 3
Heavy Atom Molecular Weight 288.17 nRig 17
Exact Molecular Weight 302.079 nRing 3
Solubility: LogS -3.776 nHRing 1
Solubility: LogP 2.951 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 6 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 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 6 No. of Arom Bond 16
nHA 6 APOL 40.8671
nHD 1 BPOL 21.8569
QED 0.749
Synth 2.252
Natural Product Likeliness 1.086
NR-PPAR-gamma 0.834
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.514
Pgp-sub 0.002
HIA 0.012
CACO-2 -4.779
MDCK 0.0000424
BBB 0.039
PPB 0.806622
VDSS 0.915
FU 0.189783
CYP1A2-inh 0.947
CYP1A2-sub 0.975
CYP2c19-inh 0.561
CYP2c19-sub 0.714
CYP2c9-inh 0.564
CYP2c9-sub 0.921
CYP2d6-inh 0.465
CYP2d6-sub 0.903
CYP3a4-inh 0.488
CYP3a4-sub 0.308
CL 5.596
T12 0.549
hERG 0.011
Ames 0.698
ROA 0.41
SkinSen 0.551
Carcinogencity 0.081
EI 0.464
Respiratory 0.606
NR-Aromatase 0.848
Antiviral Yes
Prediction 0.727471