Chemoinformaics analysis of AC1N75QA
Molecular Weight | 348.83 | nRot | 2 |
Heavy Atom Molecular Weight | 334.718 | nRig | 19 |
Exact Molecular Weight | 348.05 | nRing | 3 |
Solubility: LogS | -5.331 | nHRing | 1 |
Solubility: LogP | 3.621 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 1 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 46.3641 |
nHD | 0 | BPOL | 21.8459 |
QED | 0.785 |
Synth | 2.856 |
Natural Product Likeliness | -1.718 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.455 |
MDCK | 0.0000195 |
BBB | 0.372 |
PPB | 0.990796 |
VDSS | 0.719 |
FU | 0.0112057 |
CYP1A2-inh | 0.938 |
CYP1A2-sub | 0.816 |
CYP2c19-inh | 0.898 |
CYP2c19-sub | 0.147 |
CYP2c9-inh | 0.933 |
CYP2c9-sub | 0.869 |
CYP2d6-inh | 0.166 |
CYP2d6-sub | 0.455 |
CYP3a4-inh | 0.553 |
CYP3a4-sub | 0.601 |
CL | 4.311 |
T12 | 0.035 |
hERG | 0.068 |
Ames | 0.063 |
ROA | 0.602 |
SkinSen | 0.101 |
Carcinogencity | 0.791 |
EI | 0.043 |
Respiratory | 0.149 |
NR-Aromatase | 0.964 |
Antiviral | Yes |
Prediction | 0.788614 |