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 |