Chemoinformaics analysis of Allyl phenylacetate


Molecular Weight 176.215 nRot 4
Heavy Atom Molecular Weight 164.119 nRig 14
Exact Molecular Weight 176.084 nRing 1
Solubility: LogS -4.688 nHRing 0
Solubility: LogP 4.032 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 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 12 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 27.9755
nHD 0 BPOL 14.6425
QED 0.62
Synth 4.302
Natural Product Likeliness 3.307
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.004
CACO-2 -4.567
MDCK 0.0000193
BBB 0.978
PPB 0.787182
VDSS 0.919
FU 0.183778
CYP1A2-inh 0.139
CYP1A2-sub 0.587
CYP2c19-inh 0.085
CYP2c19-sub 0.895
CYP2c9-inh 0.227
CYP2c9-sub 0.604
CYP2d6-inh 0.009
CYP2d6-sub 0.802
CYP3a4-inh 0.095
CYP3a4-sub 0.357
CL 14.582
T12 0.064
hERG 0.017
Ames 0.015
ROA 0.604
SkinSen 0.042
Carcinogencity 0.065
EI 0.044
Respiratory 0.863
NR-Aromatase 0.005
Antiviral No
Prediction 0.726707