Chemoinformaics analysis of 2-(2-PHENYLETHYL)CHROMONE


Molecular Weight 250.297 nRot 3
Heavy Atom Molecular Weight 236.185 nRig 18
Exact Molecular Weight 250.099 nRing 3
Solubility: LogS -4.881 nHRing 1
Solubility: LogP 3.855 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 2 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 2 No. of Arom Bond 17
nHA 2 APOL 39.3291
nHD 0 BPOL 16.6489
QED 0.711
Synth 1.813
Natural Product Likeliness 0.388
NR-PPAR-gamma 0.029
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.991
Pgp-sub 0.119
HIA 0.005
CACO-2 -4.806
MDCK 0.0000154
BBB 0.131
PPB 0.982553
VDSS 1.193
FU 0.0116972
CYP1A2-inh 0.976
CYP1A2-sub 0.766
CYP2c19-inh 0.961
CYP2c19-sub 0.158
CYP2c9-inh 0.872
CYP2c9-sub 0.866
CYP2d6-inh 0.117
CYP2d6-sub 0.784
CYP3a4-inh 0.126
CYP3a4-sub 0.422
CL 3.734
T12 0.3
hERG 0.244
Ames 0.743
ROA 0.289
SkinSen 0.738
Carcinogencity 0.771
EI 0.97
Respiratory 0.075
NR-Aromatase 0.639
Antiviral Yes
Prediction 0.731826