Chemoinformaics analysis of 5-hydroxy-7-methoxyflavanone


Molecular Weight 270.284 nRot 2
Heavy Atom Molecular Weight 256.172 nRig 18
Exact Molecular Weight 270.089 nRing 3
Solubility: LogS -4.451 nHRing 1
Solubility: LogP 3.41 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 2.59
Natural Product Likeliness 1.329
NR-PPAR-gamma 0.934
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.059
Pgp-sub 0
HIA 0.01
CACO-2 -4.66
MDCK 0.0000175
BBB 0.27
PPB 0.97067
VDSS 0.532
FU 0.0216526
CYP1A2-inh 0.938
CYP1A2-sub 0.831
CYP2c19-inh 0.956
CYP2c19-sub 0.453
CYP2c9-inh 0.899
CYP2c9-sub 0.928
CYP2d6-inh 0.872
CYP2d6-sub 0.86
CYP3a4-inh 0.78
CYP3a4-sub 0.234
CL 9.462
T12 0.228
hERG 0.047
Ames 0.358
ROA 0.5
SkinSen 0.513
Carcinogencity 0.541
EI 0.938
Respiratory 0.863
NR-Aromatase 0.046
Antiviral Yes
Prediction 0.707137