Chemoinformaics analysis of Ac1q4uyy
Molecular Weight | 275.331 | nRot | 0 |
Heavy Atom Molecular Weight | 260.211 | nRig | 22 |
Exact Molecular Weight | 275.118 | nRing | 4 |
Solubility: LogS | -5.094 | nHRing | 1 |
Solubility: LogP | 3.839 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | 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 | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 18 |
No. of Oxygen atom | 1 | No. of Arom Bond | 20 |
nHA | 2 | APOL | 43.0639 |
nHD | 0 | BPOL | 19.6341 |
QED | 0.28 |
Synth | 2.582 |
Natural Product Likeliness | -0.46 |
NR-PPAR-gamma | 0.958 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.687 |
Pgp-sub | 0.999 |
HIA | 0.009 |
CACO-2 | -4.773 |
MDCK | 0.0000191 |
BBB | 0.965 |
PPB | 0.893192 |
VDSS | 1.229 |
FU | 0.0854497 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.937 |
CYP2c19-inh | 0.592 |
CYP2c19-sub | 0.373 |
CYP2c9-inh | 0.227 |
CYP2c9-sub | 0.333 |
CYP2d6-inh | 0.955 |
CYP2d6-sub | 0.921 |
CYP3a4-inh | 0.632 |
CYP3a4-sub | 0.238 |
CL | 5.996 |
T12 | 0.195 |
hERG | 0.473 |
Ames | 0.821 |
ROA | 0.538 |
SkinSen | 0.065 |
Carcinogencity | 0.739 |
EI | 0.96 |
Respiratory | 0.283 |
NR-Aromatase | 0.858 |
Antiviral | Yes |
Prediction | 0.531862 |