Chemoinformaics analysis of 1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-phenylpropan-1-one


Molecular Weight 286.327 nRot 6
Heavy Atom Molecular Weight 268.183 nRig 13
Exact Molecular Weight 286.121 nRing 2
Solubility: LogS -4.583 nHRing 0
Solubility: LogP 3.533 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 43.6003
nHD 1 BPOL 22.3977
QED 0.828
Synth 1.89
Natural Product Likeliness 0.612
NR-PPAR-gamma 0.604
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.314
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.797
MDCK 0.0000193
BBB 0.578
PPB 0.95812
VDSS 0.513
FU 0.0184833
CYP1A2-inh 0.982
CYP1A2-sub 0.944
CYP2c19-inh 0.964
CYP2c19-sub 0.476
CYP2c9-inh 0.87
CYP2c9-sub 0.938
CYP2d6-inh 0.921
CYP2d6-sub 0.897
CYP3a4-inh 0.835
CYP3a4-sub 0.373
CL 10.444
T12 0.493
hERG 0.103
Ames 0.223
ROA 0.109
SkinSen 0.699
Carcinogencity 0.194
EI 0.919
Respiratory 0.625
NR-Aromatase 0.063
Antiviral Yes
Prediction 0.608565