Chemoinformaics analysis of Ethyl-P-Methoxy Cinnamate


Molecular Weight 309.365 nRot 6
Heavy Atom Molecular Weight 290.213 nRig 15
Exact Molecular Weight 309.137 nRing 2
Solubility: LogS -4.932 nHRing 0
Solubility: LogP 4.181 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 4 APOL 47.9051
nHD 0 BPOL 24.5409
QED 0.46
Synth 2.308
Natural Product Likeliness -0.551
NR-PPAR-gamma 0.662
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.994
Pgp-sub 0.006
HIA 0.007
CACO-2 -4.837
MDCK 0.0000225
BBB 0.462
PPB 0.983065
VDSS 1.927
FU 0.017831
CYP1A2-inh 0.963
CYP1A2-sub 0.932
CYP2c19-inh 0.914
CYP2c19-sub 0.146
CYP2c9-inh 0.911
CYP2c9-sub 0.861
CYP2d6-inh 0.444
CYP2d6-sub 0.902
CYP3a4-inh 0.429
CYP3a4-sub 0.428
CL 3.648
T12 0.283
hERG 0.555
Ames 0.886
ROA 0.076
SkinSen 0.94
Carcinogencity 0.674
EI 0.452
Respiratory 0.845
NR-Aromatase 0.608
Antiviral No
Prediction 0.657177