Chemoinformaics analysis of 5, 7-dihydroxyflavanone


Molecular Weight 568.751 nRot 19
Heavy Atom Molecular Weight 520.367 nRig 19
Exact Molecular Weight 568.34 nRing 3
Solubility: LogS -4.555 nHRing 1
Solubility: LogP 9.356 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 89 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 94.4001
nHD 2 BPOL 55.0979
QED 0.099
Synth 3.177
Natural Product Likeliness 0.917
NR-PPAR-gamma 0.958
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.976
Pgp-sub 0.029
HIA 0.007
CACO-2 -5.037
MDCK 0.0000149
BBB 0.02
PPB 0.997266
VDSS 0.676
FU 0.00461541
CYP1A2-inh 0.177
CYP1A2-sub 0.22
CYP2c19-inh 0.876
CYP2c19-sub 0.064
CYP2c9-inh 0.54
CYP2c9-sub 0.993
CYP2d6-inh 0.525
CYP2d6-sub 0.607
CYP3a4-inh 0.651
CYP3a4-sub 0.083
CL 5.985
T12 0.147
hERG 0.071
Ames 0.139
ROA 0.874
SkinSen 0.959
Carcinogencity 0.053
EI 0.769
Respiratory 0.908
NR-Aromatase 0.397
Antiviral Yes
Prediction 0.683567