Chemoinformaics analysis of 4-Hydroxy-trans-cinnamic acid 3-(3-methoxy-4-hydroxyphenyl)propyl ester


Molecular Weight 328.364 nRot 7
Heavy Atom Molecular Weight 308.204 nRig 14
Exact Molecular Weight 328.131 nRing 2
Solubility: LogS -3.686 nHRing 0
Solubility: LogP 3.53 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 49.0759
nHD 2 BPOL 24.4041
QED 0.463
Synth 2.074
Natural Product Likeliness 0.703
NR-PPAR-gamma 0.911
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.014
Pgp-sub 0.006
HIA 0.011
CACO-2 -4.821
MDCK 0.0000211
BBB 0.071
PPB 0.982867
VDSS 0.527
FU 0.0134752
CYP1A2-inh 0.966
CYP1A2-sub 0.705
CYP2c19-inh 0.96
CYP2c19-sub 0.099
CYP2c9-inh 0.91
CYP2c9-sub 0.96
CYP2d6-inh 0.906
CYP2d6-sub 0.907
CYP3a4-inh 0.796
CYP3a4-sub 0.496
CL 13.219
T12 0.929
hERG 0.572
Ames 0.171
ROA 0.148
SkinSen 0.958
Carcinogencity 0.421
EI 0.572
Respiratory 0.262
NR-Aromatase 0.849
Antiviral Yes
Prediction 0.529564