Chemoinformaics analysis of 5-HYDROXY-2-(2-PHENYLETHYL)CHROMEN-4-ONE


Molecular Weight 266.296 nRot 3
Heavy Atom Molecular Weight 252.184 nRig 18
Exact Molecular Weight 266.094 nRing 3
Solubility: LogS -3.425 nHRing 1
Solubility: LogP 3.805 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 16
No. of Oxygen atom 3 No. of Arom Bond 17
nHA 3 APOL 40.1311
nHD 1 BPOL 16.6489
QED 0.791
Synth 2.068
Natural Product Likeliness 0.929
NR-PPAR-gamma 0.961
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.15
Pgp-sub 0.09
HIA 0.012
CACO-2 -4.854
MDCK 0.0000151
BBB 0.157
PPB 0.986558
VDSS 0.69
FU 0.0123748
CYP1A2-inh 0.988
CYP1A2-sub 0.824
CYP2c19-inh 0.968
CYP2c19-sub 0.094
CYP2c9-inh 0.905
CYP2c9-sub 0.953
CYP2d6-inh 0.642
CYP2d6-sub 0.866
CYP3a4-inh 0.443
CYP3a4-sub 0.279
CL 3.792
T12 0.567
hERG 0.098
Ames 0.72
ROA 0.205
SkinSen 0.928
Carcinogencity 0.631
EI 0.968
Respiratory 0.15
NR-Aromatase 0.706
Antiviral Yes
Prediction 0.745729