Chemoinformaics analysis of 1-HYDROXY-2,3,4,5-TETRAMETHOXYXANTHEN-9-ONE


Molecular Weight 332.308 nRot 4
Heavy Atom Molecular Weight 316.18 nRig 17
Exact Molecular Weight 332.09 nRing 3
Solubility: LogS -3.778 nHRing 1
Solubility: LogP 2.496 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 24 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 7 No. of Arom Bond 16
nHA 7 APOL 44.6727
nHD 1 BPOL 25.5993
QED 0.735
Synth 2.477
Natural Product Likeliness 1.221
NR-PPAR-gamma 0.447
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.991
Pgp-sub 0
HIA 0.02
CACO-2 -4.731
MDCK 0.0000305
BBB 0.051
PPB 0.738343
VDSS 1.097
FU 0.278568
CYP1A2-inh 0.489
CYP1A2-sub 0.985
CYP2c19-inh 0.316
CYP2c19-sub 0.879
CYP2c9-inh 0.619
CYP2c9-sub 0.874
CYP2d6-inh 0.006
CYP2d6-sub 0.609
CYP3a4-inh 0.366
CYP3a4-sub 0.557
CL 3.575
T12 0.662
hERG 0.013
Ames 0.542
ROA 0.796
SkinSen 0.669
Carcinogencity 0.254
EI 0.224
Respiratory 0.253
NR-Aromatase 0.877
Antiviral Yes
Prediction 0.722619