Chemoinformaics analysis of p-methoxycinnamic acid-ethyl-ester


Molecular Weight 206.241 nRot 4
Heavy Atom Molecular Weight 192.129 nRig 8
Exact Molecular Weight 206.094 nRing 1
Solubility: LogS -3.673 nHRing 0
Solubility: LogP 2.741 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 3 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 3 No. of Arom Bond 6
nHA 3 APOL 31.7811
nHD 0 BPOL 18.3849
QED 0.56
Synth 1.636
Natural Product Likeliness 0.061
NR-PPAR-gamma 0.613
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.107
Pgp-sub 0.07
HIA 0.004
CACO-2 -4.447
MDCK 0.0000202
BBB 0.935
PPB 0.895371
VDSS 0.822
FU 0.0740962
CYP1A2-inh 0.983
CYP1A2-sub 0.781
CYP2c19-inh 0.887
CYP2c19-sub 0.421
CYP2c9-inh 0.635
CYP2c9-sub 0.947
CYP2d6-inh 0.592
CYP2d6-sub 0.858
CYP3a4-inh 0.633
CYP3a4-sub 0.428
CL 10.026
T12 0.445
hERG 0.081
Ames 0.201
ROA 0.018
SkinSen 0.945
Carcinogencity 0.663
EI 0.988
Respiratory 0.086
NR-Aromatase 0.064
Antiviral No
Prediction 0.646248