Chemoinformaics analysis of 5,7-dimethoxy-4-hydroxyflavanone


Molecular Weight 300.31 nRot 3
Heavy Atom Molecular Weight 284.182 nRig 18
Exact Molecular Weight 300.1 nRing 3
Solubility: LogS -4.179 nHRing 1
Solubility: LogP 2.527 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 5 No. of Arom Bond 12
nHA 5 APOL 43.0687
nHD 1 BPOL 22.1273
QED 0.943
Synth 2.685
Natural Product Likeliness 1.334
NR-PPAR-gamma 0.793
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.051
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.635
MDCK 0.0000277
BBB 0.108
PPB 0.922706
VDSS 0.667
FU 0.0607448
CYP1A2-inh 0.783
CYP1A2-sub 0.908
CYP2c19-inh 0.951
CYP2c19-sub 0.711
CYP2c9-inh 0.881
CYP2c9-sub 0.946
CYP2d6-inh 0.657
CYP2d6-sub 0.904
CYP3a4-inh 0.809
CYP3a4-sub 0.402
CL 11.991
T12 0.351
hERG 0.056
Ames 0.37
ROA 0.43
SkinSen 0.382
Carcinogencity 0.605
EI 0.805
Respiratory 0.873
NR-Aromatase 0.095
Antiviral Yes
Prediction 0.838624