Chemoinformaics analysis of N-[(E)-2-(4-methoxyphenyl)ethenyl]benzamide


Molecular Weight 253.301 nRot 4
Heavy Atom Molecular Weight 238.181 nRig 14
Exact Molecular Weight 253.11 nRing 2
Solubility: LogS -3.629 nHRing 0
Solubility: LogP 2.697 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 39.4259
nHD 1 BPOL 18.2221
QED 0.785
Synth 2.037
Natural Product Likeliness -0.374
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.125
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.686
MDCK 0.0000184
BBB 0.568
PPB 0.938887
VDSS 0.55
FU 0.0403065
CYP1A2-inh 0.935
CYP1A2-sub 0.909
CYP2c19-inh 0.934
CYP2c19-sub 0.404
CYP2c9-inh 0.766
CYP2c9-sub 0.876
CYP2d6-inh 0.531
CYP2d6-sub 0.885
CYP3a4-inh 0.478
CYP3a4-sub 0.474
CL 5.477
T12 0.527
hERG 0.068
Ames 0.886
ROA 0.043
SkinSen 0.319
Carcinogencity 0.889
EI 0.818
Respiratory 0.264
NR-Aromatase 0.036
Antiviral No
Prediction 0.743786