Chemoinformaics analysis of 2-Propenoic acid, 3-(4-methylphenyl)-, ethyl ester


Molecular Weight 190.242 nRot 3
Heavy Atom Molecular Weight 176.13 nRig 7
Exact Molecular Weight 190.099 nRing 1
Solubility: LogS -4.555 nHRing 0
Solubility: LogP 4.05 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 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 12 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 30.9791
nHD 0 BPOL 16.6489
QED 0.52
Synth 1.537
Natural Product Likeliness 0.064
NR-PPAR-gamma 0.078
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.455
MDCK 0.0000275
BBB 0.514
PPB 0.945786
VDSS 0.974
FU 0.039717
CYP1A2-inh 0.989
CYP1A2-sub 0.353
CYP2c19-inh 0.952
CYP2c19-sub 0.078
CYP2c9-inh 0.89
CYP2c9-sub 0.415
CYP2d6-inh 0.173
CYP2d6-sub 0.1
CYP3a4-inh 0.493
CYP3a4-sub 0.301
CL 11.946
T12 0.764
hERG 0.158
Ames 0.025
ROA 0.039
SkinSen 0.942
Carcinogencity 0.29
EI 0.973
Respiratory 0.117
NR-Aromatase 0.027
Antiviral No
Prediction 0.648813