Chemoinformaics analysis of Propyl phenylacetate


Molecular Weight 178.231 nRot 4
Heavy Atom Molecular Weight 164.119 nRig 7
Exact Molecular Weight 178.099 nRing 1
Solubility: LogS -3.112 nHRing 0
Solubility: LogP 2.809 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 1.461
Natural Product Likeliness -0.482
NR-PPAR-gamma 0.623
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.333
MDCK 0.0000453
BBB 0.934
PPB 0.821335
VDSS 0.75
FU 0.159897
CYP1A2-inh 0.972
CYP1A2-sub 0.186
CYP2c19-inh 0.935
CYP2c19-sub 0.258
CYP2c9-inh 0.6
CYP2c9-sub 0.225
CYP2d6-inh 0.019
CYP2d6-sub 0.124
CYP3a4-inh 0.108
CYP3a4-sub 0.395
CL 14.302
T12 0.838
hERG 0.059
Ames 0.024
ROA 0.072
SkinSen 0.418
Carcinogencity 0.267
EI 0.973
Respiratory 0.04
NR-Aromatase 0.009
Antiviral No
Prediction 0.723989