Chemoinformaics analysis of 4-hydroxy-3-methoxcinnamaldehyde


Molecular Weight 178.187 nRot 3
Heavy Atom Molecular Weight 168.107 nRig 8
Exact Molecular Weight 178.063 nRing 1
Solubility: LogS -1.919 nHRing 0
Solubility: LogP 1.708 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 25.7739
nHD 1 BPOL 12.6361
QED 0.565
Synth 2.197
Natural Product Likeliness 1.348
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.161
HIA 0.011
CACO-2 -4.585
MDCK 0.0000181
BBB 0.879
PPB 0.893365
VDSS 0.939
FU 0.0907157
CYP1A2-inh 0.876
CYP1A2-sub 0.847
CYP2c19-inh 0.105
CYP2c19-sub 0.396
CYP2c9-inh 0.067
CYP2c9-sub 0.87
CYP2d6-inh 0.023
CYP2d6-sub 0.901
CYP3a4-inh 0.028
CYP3a4-sub 0.211
CL 10.075
T12 0.89
hERG 0.028
Ames 0.691
ROA 0.942
SkinSen 0.949
Carcinogencity 0.787
EI 0.981
Respiratory 0.953
NR-Aromatase 0.037
Antiviral No
Prediction 0.859212