Chemoinformaics analysis of 3,4-Dimethoxy cinnamaldehyde


Molecular Weight 192.214 nRot 4
Heavy Atom Molecular Weight 180.118 nRig 8
Exact Molecular Weight 192.079 nRing 1
Solubility: LogS -2.47 nHRing 0
Solubility: LogP 1.477 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 0.54
Synth 1.977
Natural Product Likeliness 0.706
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.477
HIA 0.012
CACO-2 -4.568
MDCK 0.000013
BBB 0.987
PPB 0.795176
VDSS 0.999
FU 0.164499
CYP1A2-inh 0.965
CYP1A2-sub 0.909
CYP2c19-inh 0.236
CYP2c19-sub 0.754
CYP2c9-inh 0.029
CYP2c9-sub 0.902
CYP2d6-inh 0.021
CYP2d6-sub 0.909
CYP3a4-inh 0.035
CYP3a4-sub 0.244
CL 8.279
T12 0.8
hERG 0.089
Ames 0.421
ROA 0.044
SkinSen 0.926
Carcinogencity 0.893
EI 0.963
Respiratory 0.925
NR-Aromatase 0.09
Antiviral No
Prediction 0.702726