Chemoinformaics analysis of ETHYL P-METHOXYCINNAMATE


Molecular Weight 206.241 nRot 4
Heavy Atom Molecular Weight 192.129 nRig 8
Exact Molecular Weight 206.094 nRing 1
Solubility: LogS -3.188 nHRing 0
Solubility: LogP 3.085 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 0.023
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.762
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.471
MDCK 0.000029
BBB 0.902
PPB 0.944175
VDSS 1.308
FU 0.0659718
CYP1A2-inh 0.974
CYP1A2-sub 0.931
CYP2c19-inh 0.871
CYP2c19-sub 0.639
CYP2c9-inh 0.768
CYP2c9-sub 0.888
CYP2d6-inh 0.24
CYP2d6-sub 0.883
CYP3a4-inh 0.257
CYP3a4-sub 0.517
CL 10.561
T12 0.696
hERG 0.301
Ames 0.343
ROA 0.213
SkinSen 0.953
Carcinogencity 0.581
EI 0.82
Respiratory 0.583
NR-Aromatase 0.036
Antiviral No
Prediction 0.646248