Chemoinformaics analysis of Ethyl 3-phenylpropionate


Molecular Weight 178.231 nRot 4
Heavy Atom Molecular Weight 164.119 nRig 7
Exact Molecular Weight 178.099 nRing 1
Solubility: LogS -2.821 nHRing 0
Solubility: LogP 2.679 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 0.66
Synth 1.333
Natural Product Likeliness -0.237
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.013
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.349
MDCK 0.0000385
BBB 0.693
PPB 0.882816
VDSS 1.013
FU 0.10102
CYP1A2-inh 0.988
CYP1A2-sub 0.402
CYP2c19-inh 0.96
CYP2c19-sub 0.183
CYP2c9-inh 0.648
CYP2c9-sub 0.22
CYP2d6-inh 0.154
CYP2d6-sub 0.163
CYP3a4-inh 0.077
CYP3a4-sub 0.358
CL 10.817
T12 0.858
hERG 0.091
Ames 0.019
ROA 0.03
SkinSen 0.857
Carcinogencity 0.368
EI 0.985
Respiratory 0.041
NR-Aromatase 0.01
Antiviral No
Prediction 0.716989