Chemoinformaics analysis of 2H-Pyran-2-one, 4-methoxy-6-(2-phenylethyl)-


Molecular Weight 230.263 nRot 4
Heavy Atom Molecular Weight 216.151 nRig 13
Exact Molecular Weight 230.094 nRing 2
Solubility: LogS -3.215 nHRing 1
Solubility: LogP 2.728 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
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 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 35.1211
nHD 0 BPOL 18.3849
QED 0.809
Synth 1.976
Natural Product Likeliness 0.618
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.96
Pgp-sub 0.016
HIA 0.007
CACO-2 -4.745
MDCK 0.0000172
BBB 0.232
PPB 0.955846
VDSS 0.834
FU 0.0144816
CYP1A2-inh 0.961
CYP1A2-sub 0.954
CYP2c19-inh 0.964
CYP2c19-sub 0.311
CYP2c9-inh 0.764
CYP2c9-sub 0.905
CYP2d6-inh 0.161
CYP2d6-sub 0.888
CYP3a4-inh 0.193
CYP3a4-sub 0.429
CL 10.14
T12 0.657
hERG 0.236
Ames 0.053
ROA 0.099
SkinSen 0.52
Carcinogencity 0.319
EI 0.961
Respiratory 0.157
NR-Aromatase 0.021
Antiviral No
Prediction 0.713731