Chemoinformaics analysis of (2E)-N-methyl-3-phenyl-N-[(E)-2-phenylethenyl]prop-2-enamide


Molecular Weight 263.34 nRot 4
Heavy Atom Molecular Weight 246.204 nRig 15
Exact Molecular Weight 263.131 nRing 2
Solubility: LogS -5.144 nHRing 0
Solubility: LogP 3.623 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 1 No. of Arom Bond 12
nHA 1 APOL 43.2975
nHD 0 BPOL 19.6325
QED 0.768
Synth 2.255
Natural Product Likeliness 0.277
NR-PPAR-gamma 0.884
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.534
Pgp-sub 0.001
HIA 0.023
CACO-2 -4.715
MDCK 0.0000154
BBB 0.914
PPB 0.954482
VDSS 0.377
FU 0.031559
CYP1A2-inh 0.98
CYP1A2-sub 0.78
CYP2c19-inh 0.861
CYP2c19-sub 0.186
CYP2c9-inh 0.666
CYP2c9-sub 0.955
CYP2d6-inh 0.163
CYP2d6-sub 0.808
CYP3a4-inh 0.113
CYP3a4-sub 0.351
CL 3.928
T12 0.419
hERG 0.317
Ames 0.417
ROA 0.018
SkinSen 0.873
Carcinogencity 0.739
EI 0.95
Respiratory 0.196
NR-Aromatase 0.557
Antiviral No
Prediction 0.714211