Chemoinformaics analysis of 1,3-Dihydroxy-4,5-dimethoxyxanthone


Molecular Weight 288.255 nRot 2
Heavy Atom Molecular Weight 276.159 nRig 17
Exact Molecular Weight 288.063 nRing 3
Solubility: LogS -3.843 nHRing 1
Solubility: LogP 2.531 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 2.434
Natural Product Likeliness 1.412
NR-PPAR-gamma 0.898
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.08
Pgp-sub 0.002
HIA 0.037
CACO-2 -4.934
MDCK 0.0000212
BBB 0.015
PPB 0.857375
VDSS 0.927
FU 0.175037
CYP1A2-inh 0.954
CYP1A2-sub 0.961
CYP2c19-inh 0.244
CYP2c19-sub 0.166
CYP2c9-inh 0.632
CYP2c9-sub 0.875
CYP2d6-inh 0.333
CYP2d6-sub 0.403
CYP3a4-inh 0.406
CYP3a4-sub 0.17
CL 7.282
T12 0.803
hERG 0.004
Ames 0.733
ROA 0.502
SkinSen 0.766
Carcinogencity 0.445
EI 0.716
Respiratory 0.57
NR-Aromatase 0.865
Antiviral Yes
Prediction 0.684026