Chemoinformaics analysis of DECAN-4-ONE
Molecular Weight | 156.269 | nRot | 7 |
Heavy Atom Molecular Weight | 136.109 | nRig | 28 |
Exact Molecular Weight | 156.151 | nRing | 0 |
Solubility: LogS | -3.341 | nHRing | 0 |
Solubility: LogP | 1.331 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 30.8379 |
nHD | 0 | BPOL | 20.9321 |
QED | 0.792 |
Synth | 6.485 |
Natural Product Likeliness | 2.092 |
NR-PPAR-gamma | 0.028 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.71 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.929 |
MDCK | 0.000133318 |
BBB | 0.986 |
PPB | 0.606304 |
VDSS | 1.109 |
FU | 0.373704 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.915 |
CYP2c19-inh | 0.066 |
CYP2c19-sub | 0.941 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.161 |
CYP2d6-inh | 0.04 |
CYP2d6-sub | 0.323 |
CYP3a4-inh | 0.278 |
CYP3a4-sub | 0.916 |
CL | 9.511 |
T12 | 0.079 |
hERG | 0.013 |
Ames | 0.061 |
ROA | 0.816 |
SkinSen | 0.133 |
Carcinogencity | 0.595 |
EI | 0.012 |
Respiratory | 0.75 |
NR-Aromatase | 0.533 |
Antiviral | No |
Prediction | 0.92995 |