Chemoinformaics analysis of (E)-3-(4-METHOXYPHENYL)PROP-2-ENAL


Molecular Weight 162.188 nRot 3
Heavy Atom Molecular Weight 152.108 nRig 8
Exact Molecular Weight 162.068 nRing 1
Solubility: LogS -2.354 nHRing 0
Solubility: LogP 2.244 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 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 2 No. of Arom Bond 6
nHA 2 APOL 24.9719
nHD 0 BPOL 12.6361
QED 0.501
Synth 1.918
Natural Product Likeliness 0.673
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.01
CACO-2 -4.529
MDCK 0.0000187
BBB 0.987
PPB 0.880058
VDSS 1.435
FU 0.0892425
CYP1A2-inh 0.961
CYP1A2-sub 0.92
CYP2c19-inh 0.493
CYP2c19-sub 0.784
CYP2c9-inh 0.095
CYP2c9-sub 0.903
CYP2d6-inh 0.029
CYP2d6-sub 0.914
CYP3a4-inh 0.024
CYP3a4-sub 0.33
CL 6.763
T12 0.723
hERG 0.078
Ames 0.899
ROA 0.747
SkinSen 0.963
Carcinogencity 0.751
EI 0.989
Respiratory 0.954
NR-Aromatase 0.017
Antiviral No
Prediction 0.88226