Chemoinformaics analysis of 1,2-DIMETHOXYXANTHEN-9-ONE


Molecular Weight 256.257 nRot 2
Heavy Atom Molecular Weight 244.161 nRig 17
Exact Molecular Weight 256.074 nRing 3
Solubility: LogS -3.77 nHRing 1
Solubility: LogP 2.906 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 4 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 4 No. of Arom Bond 16
nHA 4 APOL 36.2595
nHD 0 BPOL 18.1145
QED 0.661
Synth 1.967
Natural Product Likeliness 0.605
NR-PPAR-gamma 0.295
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.948
Pgp-sub 0.025
HIA 0.003
CACO-2 -4.683
MDCK 0.0000324
BBB 0.233
PPB 0.872451
VDSS 0.729
FU 0.118237
CYP1A2-inh 0.96
CYP1A2-sub 0.974
CYP2c19-inh 0.909
CYP2c19-sub 0.71
CYP2c9-inh 0.674
CYP2c9-sub 0.911
CYP2d6-inh 0.435
CYP2d6-sub 0.911
CYP3a4-inh 0.52
CYP3a4-sub 0.528
CL 2.86
T12 0.316
hERG 0.217
Ames 0.79
ROA 0.186
SkinSen 0.682
Carcinogencity 0.881
EI 0.95
Respiratory 0.343
NR-Aromatase 0.628
Antiviral Yes
Prediction 0.650373