Chemoinformaics analysis of 1,8-dihydroxy-3,7-dimethoxy xanthone


Molecular Weight 288.255 nRot 2
Heavy Atom Molecular Weight 276.159 nRig 17
Exact Molecular Weight 288.063 nRing 3
Solubility: LogS -3.48 nHRing 1
Solubility: LogP 2.927 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 2.353
Natural Product Likeliness 1.29
NR-PPAR-gamma 0.971
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.334
Pgp-sub 0.027
HIA 0.025
CACO-2 -4.911
MDCK 0.0000129
BBB 0.01
PPB 0.886771
VDSS 0.896
FU 0.146073
CYP1A2-inh 0.967
CYP1A2-sub 0.966
CYP2c19-inh 0.392
CYP2c19-sub 0.15
CYP2c9-inh 0.712
CYP2c9-sub 0.925
CYP2d6-inh 0.68
CYP2d6-sub 0.895
CYP3a4-inh 0.335
CYP3a4-sub 0.187
CL 3.207
T12 0.633
hERG 0.013
Ames 0.648
ROA 0.12
SkinSen 0.832
Carcinogencity 0.053
EI 0.966
Respiratory 0.296
NR-Aromatase 0.707
Antiviral Yes
Prediction 0.687414