Chemoinformaics analysis of 3-(2,4,5-TRIMETHOXYPHENYL)PROP-2-ENAL


Molecular Weight 222.24 nRot 5
Heavy Atom Molecular Weight 208.128 nRig 8
Exact Molecular Weight 222.089 nRing 1
Solubility: LogS -2.461 nHRing 0
Solubility: LogP 1.9 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 4 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 4 No. of Arom Bond 6
nHA 4 APOL 32.5831
nHD 0 BPOL 20.1209
QED 0.564
Synth 2.166
Natural Product Likeliness 0.632
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.012
HIA 0.009
CACO-2 -4.601
MDCK 0.0000144
BBB 0.984
PPB 0.785009
VDSS 1.106
FU 0.155444
CYP1A2-inh 0.885
CYP1A2-sub 0.945
CYP2c19-inh 0.196
CYP2c19-sub 0.917
CYP2c9-inh 0.026
CYP2c9-sub 0.836
CYP2d6-inh 0.008
CYP2d6-sub 0.924
CYP3a4-inh 0.022
CYP3a4-sub 0.434
CL 8.11
T12 0.834
hERG 0.026
Ames 0.566
ROA 0.941
SkinSen 0.94
Carcinogencity 0.823
EI 0.837
Respiratory 0.963
NR-Aromatase 0.624
Antiviral No
Prediction 0.61833