Chemoinformaics analysis of 2-Phenylethyl propionate


Molecular Weight 178.231 nRot 4
Heavy Atom Molecular Weight 164.119 nRig 1
Exact Molecular Weight 178.099 nRing 1
Solubility: LogS -7.127 nHRing 0
Solubility: LogP 9.279 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 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 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 29.3091
nHD 0 BPOL 16.6489
QED 0.226
Synth 2.031
Natural Product Likeliness 1.234
NR-PPAR-gamma 0.066
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.704
MDCK 0.0000082
BBB 0.075
PPB 0.981836
VDSS 5.739
FU 0.0195954
CYP1A2-inh 0.286
CYP1A2-sub 0.177
CYP2c19-inh 0.363
CYP2c19-sub 0.069
CYP2c9-inh 0.124
CYP2c9-sub 0.95
CYP2d6-inh 0.259
CYP2d6-sub 0.047
CYP3a4-inh 0.256
CYP3a4-sub 0.053
CL 5.007
T12 0.043
hERG 0.129
Ames 0.003
ROA 0.023
SkinSen 0.956
Carcinogencity 0.048
EI 0.929
Respiratory 0.067
NR-Aromatase 0.077
Antiviral No
Prediction 0.726152