Chemoinformaics analysis of Phenethyl phenylacetate


Molecular Weight 240.302 nRot 5
Heavy Atom Molecular Weight 224.174 nRig 13
Exact Molecular Weight 240.115 nRing 2
Solubility: LogS -4.307 nHRing 0
Solubility: LogP 3.58 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 38.9927
nHD 0 BPOL 18.6553
QED 0.751
Synth 1.453
Natural Product Likeliness -0.233
NR-PPAR-gamma 0.801
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.02
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.582
MDCK 0.0000421
BBB 0.645
PPB 0.962452
VDSS 0.743
FU 0.0341616
CYP1A2-inh 0.984
CYP1A2-sub 0.121
CYP2c19-inh 0.977
CYP2c19-sub 0.068
CYP2c9-inh 0.921
CYP2c9-sub 0.121
CYP2d6-inh 0.1
CYP2d6-sub 0.095
CYP3a4-inh 0.474
CYP3a4-sub 0.522
CL 14.019
T12 0.827
hERG 0.167
Ames 0.29
ROA 0.028
SkinSen 0.845
Carcinogencity 0.581
EI 0.944
Respiratory 0.029
NR-Aromatase 0.014
Antiviral No
Prediction 0.581505