Chemoinformaics analysis of iodoacetamide
Molecular Weight | 184.964 | nRot | 1 |
Heavy Atom Molecular Weight | 180.932 | nRig | 1 |
Exact Molecular Weight | 184.934 | nRing | 0 |
Solubility: LogS | -0.593 | nHRing | 0 |
Solubility: LogP | -0.196 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 9 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 4 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 2 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 13.2592 |
nHD | 1 | BPOL | 7.99083 |
QED | 0.45 |
Synth | 2.757 |
Natural Product Likeliness | -0.432 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.119 |
HIA | 0.003 |
CACO-2 | -4.666 |
MDCK | 0.0000837 |
BBB | 0.999 |
PPB | 0.240896 |
VDSS | 0.78 |
FU | 0.833159 |
CYP1A2-inh | 0.184 |
CYP1A2-sub | 0.324 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.073 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.411 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.279 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.207 |
CL | 7.235 |
T12 | 0.42 |
hERG | 0.245 |
Ames | 0.39 |
ROA | 0.67 |
SkinSen | 0.934 |
Carcinogencity | 0.717 |
EI | 0.99 |
Respiratory | 0.991 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.904667 |