Chemoinformaics analysis of Amides
Molecular Weight | 534.914 | nRot | 30 |
Heavy Atom Molecular Weight | 468.386 | nRig | 3 |
Exact Molecular Weight | 534.512 | nRing | 0 |
Solubility: LogS | -4.483 | nHRing | 0 |
Solubility: LogP | 11.422 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 104 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 34 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 104.592 |
nHD | 2 | BPOL | 69.0877 |
QED | 0.074 |
Synth | 2.541 |
Natural Product Likeliness | -0.222 |
NR-PPAR-gamma | 0.645 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.006 |
CACO-2 | -5.349 |
MDCK | 0.00000687 |
BBB | 0.019 |
PPB | 0.981502 |
VDSS | 1.714 |
FU | 0.00739565 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.162 |
CYP2c19-inh | 0.132 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.955 |
CYP2d6-inh | 0.755 |
CYP2d6-sub | 0.048 |
CYP3a4-inh | 0.299 |
CYP3a4-sub | 0.021 |
CL | 4.322 |
T12 | 0.081 |
hERG | 0.922 |
Ames | 0.009 |
ROA | 0.029 |
SkinSen | 0.978 |
Carcinogencity | 0.056 |
EI | 0.193 |
Respiratory | 0.772 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.549748 |