Chemoinformaics analysis of 1-HYDROXY-3,6,8-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 -3.76 nHRing 1
Solubility: LogP 3.339 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 2.278
Natural Product Likeliness 1.067
NR-PPAR-gamma 0.94
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.782
Pgp-sub 0.005
HIA 0.018
CACO-2 -4.856
MDCK 0.0000306
BBB 0.024
PPB 0.816755
VDSS 1.018
FU 0.165699
CYP1A2-inh 0.971
CYP1A2-sub 0.973
CYP2c19-inh 0.706
CYP2c19-sub 0.528
CYP2c9-inh 0.612
CYP2c9-sub 0.942
CYP2d6-inh 0.713
CYP2d6-sub 0.929
CYP3a4-inh 0.476
CYP3a4-sub 0.206
CL 5.099
T12 0.458
hERG 0.018
Ames 0.518
ROA 0.127
SkinSen 0.646
Carcinogencity 0.023
EI 0.978
Respiratory 0.476
NR-Aromatase 0.773
Antiviral Yes
Prediction 0.727471