Chemoinformaics analysis of 5-dihydroxy-3,8-dimethoxyxanthone (chiratol)


Molecular Weight 288.255 nRot 2
Heavy Atom Molecular Weight 276.159 nRig 17
Exact Molecular Weight 288.063 nRing 3
Solubility: LogS -3.544 nHRing 1
Solubility: LogP 2.89 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 37.8635
nHD 2 BPOL 18.1145
QED 0.704
Synth 2.407
Natural Product Likeliness 1.466
NR-PPAR-gamma 0.951
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.107
Pgp-sub 0.005
HIA 0.029
CACO-2 -4.897
MDCK 0.0000151
BBB 0.011
PPB 0.87266
VDSS 0.928
FU 0.142824
CYP1A2-inh 0.972
CYP1A2-sub 0.963
CYP2c19-inh 0.311
CYP2c19-sub 0.114
CYP2c9-inh 0.647
CYP2c9-sub 0.933
CYP2d6-inh 0.562
CYP2d6-sub 0.87
CYP3a4-inh 0.302
CYP3a4-sub 0.156
CL 6.083
T12 0.69
hERG 0.005
Ames 0.703
ROA 0.171
SkinSen 0.518
Carcinogencity 0.135
EI 0.952
Respiratory 0.325
NR-Aromatase 0.826
Antiviral Yes
Prediction 0.691221