Chemoinformaics analysis of 1-hydroxy-3,7,8-trimethoxyxanthone


Molecular Weight 302.282 nRot 3
Heavy Atom Molecular Weight 288.17 nRig 17
Exact Molecular Weight 302.079 nRing 3
Solubility: LogS -3.36 nHRing 1
Solubility: LogP 2.966 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 2.299
Natural Product Likeliness 1.169
NR-PPAR-gamma 0.928
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.823
Pgp-sub 0.003
HIA 0.012
CACO-2 -4.781
MDCK 0.0000323
BBB 0.036
PPB 0.837174
VDSS 0.924
FU 0.177008
CYP1A2-inh 0.948
CYP1A2-sub 0.977
CYP2c19-inh 0.712
CYP2c19-sub 0.618
CYP2c9-inh 0.648
CYP2c9-sub 0.931
CYP2d6-inh 0.629
CYP2d6-sub 0.917
CYP3a4-inh 0.493
CYP3a4-sub 0.341
CL 3.8
T12 0.481
hERG 0.023
Ames 0.622
ROA 0.248
SkinSen 0.601
Carcinogencity 0.042
EI 0.944
Respiratory 0.329
NR-Aromatase 0.798
Antiviral Yes
Prediction 0.727471