Chemoinformaics analysis of NIKETHAMIDE
Molecular Weight | 178.235 | nRot | 3 |
Heavy Atom Molecular Weight | 164.123 | nRig | 7 |
Exact Molecular Weight | 178.111 | nRing | 1 |
Solubility: LogS | 0.802 | nHRing | 1 |
Solubility: LogP | 0.571 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 29.0371 |
nHD | 0 | BPOL | 17.7629 |
QED | 0.703 |
Synth | 1.784 |
Natural Product Likeliness | -1.91 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.132 |
MDCK | 0.000022 |
BBB | 0.976 |
PPB | 0.223178 |
VDSS | 1.389 |
FU | 0.712745 |
CYP1A2-inh | 0.444 |
CYP1A2-sub | 0.753 |
CYP2c19-inh | 0.131 |
CYP2c19-sub | 0.184 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.215 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.223 |
CYP3a4-inh | 0.05 |
CYP3a4-sub | 0.126 |
CL | 5.753 |
T12 | 0.722 |
hERG | 0.052 |
Ames | 0.007 |
ROA | 0.46 |
SkinSen | 0.718 |
Carcinogencity | 0.207 |
EI | 0.927 |
Respiratory | 0.764 |
NR-Aromatase | 0.02 |
Antiviral | No |
Prediction | 0.866645 |