Chemoinformaics analysis of 1-Hydroxy-2,3,5-trimethoxyxanthone


Molecular Weight 302.282 nRot 3
Heavy Atom Molecular Weight 288.17 nRig 17
Exact Molecular Weight 302.079 nRing 3
Solubility: LogS -3.733 nHRing 1
Solubility: LogP 2.608 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 2.26
Natural Product Likeliness 1.039
NR-PPAR-gamma 0.919
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.91
Pgp-sub 0.002
HIA 0.01
CACO-2 -4.785
MDCK 0.0000417
BBB 0.1
PPB 0.780141
VDSS 0.952
FU 0.209208
CYP1A2-inh 0.819
CYP1A2-sub 0.98
CYP2c19-inh 0.472
CYP2c19-sub 0.826
CYP2c9-inh 0.682
CYP2c9-sub 0.875
CYP2d6-inh 0.185
CYP2d6-sub 0.856
CYP3a4-inh 0.497
CYP3a4-sub 0.388
CL 4.344
T12 0.7
hERG 0.007
Ames 0.671
ROA 0.541
SkinSen 0.527
Carcinogencity 0.25
EI 0.286
Respiratory 0.584
NR-Aromatase 0.856
Antiviral Yes
Prediction 0.727471