Chemoinformaics analysis of 5,8-DIHYDROXY-2-(2-PHENYLETHYL)CHROMONE


Molecular Weight 282.295 nRot 3
Heavy Atom Molecular Weight 268.183 nRig 18
Exact Molecular Weight 282.089 nRing 3
Solubility: LogS -3.434 nHRing 1
Solubility: LogP 3.487 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 4 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 4 No. of Arom Bond 17
nHA 4 APOL 40.9331
nHD 2 BPOL 16.6489
QED 0.724
Synth 2.279
Natural Product Likeliness 1.241
NR-PPAR-gamma 0.961
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.011
HIA 0.077
CACO-2 -4.851
MDCK 0.0000141
BBB 0.035
PPB 0.993923
VDSS 0.515
FU 0.0116399
CYP1A2-inh 0.986
CYP1A2-sub 0.67
CYP2c19-inh 0.948
CYP2c19-sub 0.071
CYP2c9-inh 0.874
CYP2c9-sub 0.945
CYP2d6-inh 0.825
CYP2d6-sub 0.862
CYP3a4-inh 0.415
CYP3a4-sub 0.212
CL 5.715
T12 0.771
hERG 0.013
Ames 0.79
ROA 0.163
SkinSen 0.904
Carcinogencity 0.603
EI 0.889
Respiratory 0.168
NR-Aromatase 0.883
Antiviral Yes
Prediction 0.795731