Chemoinformaics analysis of Methyl-P-Methoxy-Cinnamate


Molecular Weight 192.214 nRot 3
Heavy Atom Molecular Weight 180.118 nRig 8
Exact Molecular Weight 192.079 nRing 1
Solubility: LogS -2.837 nHRing 0
Solubility: LogP 2.688 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 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 3 No. of Arom Bond 6
nHA 3 APOL 28.7775
nHD 0 BPOL 16.3785
QED 0.542
Synth 1.648
Natural Product Likeliness 0.318
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.521
Pgp-sub 0.002
HIA 0.008
CACO-2 -4.489
MDCK 0.0000236
BBB 0.992
PPB 0.905853
VDSS 0.719
FU 0.0887565
CYP1A2-inh 0.977
CYP1A2-sub 0.939
CYP2c19-inh 0.879
CYP2c19-sub 0.82
CYP2c9-inh 0.548
CYP2c9-sub 0.849
CYP2d6-inh 0.149
CYP2d6-sub 0.888
CYP3a4-inh 0.222
CYP3a4-sub 0.506
CL 9.739
T12 0.822
hERG 0.174
Ames 0.446
ROA 0.316
SkinSen 0.953
Carcinogencity 0.416
EI 0.572
Respiratory 0.778
NR-Aromatase 0.05
Antiviral No
Prediction 0.701208