Chemoinformaics analysis of 7-hydroxy-5-methoxyflavanone


Molecular Weight 270.284 nRot 2
Heavy Atom Molecular Weight 256.172 nRig 18
Exact Molecular Weight 270.089 nRing 3
Solubility: LogS -3.698 nHRing 1
Solubility: LogP 2.499 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 39.2631
nHD 1 BPOL 18.3849
QED 0.911
Synth 2.654
Natural Product Likeliness 1.595
NR-PPAR-gamma 0.829
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0
HIA 0.01
CACO-2 -4.644
MDCK 0.000017
BBB 0.428
PPB 0.895814
VDSS 0.571
FU 0.0587688
CYP1A2-inh 0.912
CYP1A2-sub 0.728
CYP2c19-inh 0.939
CYP2c19-sub 0.53
CYP2c9-inh 0.849
CYP2c9-sub 0.922
CYP2d6-inh 0.87
CYP2d6-sub 0.861
CYP3a4-inh 0.686
CYP3a4-sub 0.253
CL 12.171
T12 0.456
hERG 0.043
Ames 0.279
ROA 0.477
SkinSen 0.37
Carcinogencity 0.54
EI 0.891
Respiratory 0.841
NR-Aromatase 0.058
Antiviral Yes
Prediction 0.704543