Chemoinformaics analysis of 1-Hydroxy-3,5,8-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 -3.968 nHRing 1
Solubility: LogP 2.992 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 2.281
Natural Product Likeliness 1.204
NR-PPAR-gamma 0.915
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.569
Pgp-sub 0.002
HIA 0.015
CACO-2 -4.765
MDCK 0.0000382
BBB 0.026
PPB 0.796786
VDSS 1.034
FU 0.184797
CYP1A2-inh 0.961
CYP1A2-sub 0.977
CYP2c19-inh 0.674
CYP2c19-sub 0.582
CYP2c9-inh 0.664
CYP2c9-sub 0.935
CYP2d6-inh 0.518
CYP2d6-sub 0.918
CYP3a4-inh 0.462
CYP3a4-sub 0.294
CL 6.034
T12 0.539
hERG 0.009
Ames 0.713
ROA 0.303
SkinSen 0.321
Carcinogencity 0.09
EI 0.701
Respiratory 0.525
NR-Aromatase 0.85
Antiviral Yes
Prediction 0.727471