Chemoinformaics analysis of butylphenyl-ketone
Molecular Weight | 404.594 | nRot | 7 |
Heavy Atom Molecular Weight | 368.306 | nRig | 17 |
Exact Molecular Weight | 404.272 | nRing | 3 |
Solubility: LogS | -5.331 | nHRing | 0 |
Solubility: LogP | 7.38 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 72.3685 |
nHD | 0 | BPOL | 37.8515 |
QED | 0.462 |
Synth | 2.333 |
Natural Product Likeliness | -0.433 |
NR-PPAR-gamma | 0.099 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.996 |
Pgp-sub | 0.004 |
HIA | 0.008 |
CACO-2 | -5.649 |
MDCK | 0.000006 |
BBB | 0.039 |
PPB | 0.975836 |
VDSS | 0.851 |
FU | 0.0114329 |
CYP1A2-inh | 0.155 |
CYP1A2-sub | 0.861 |
CYP2c19-inh | 0.652 |
CYP2c19-sub | 0.08 |
CYP2c9-inh | 0.646 |
CYP2c9-sub | 0.68 |
CYP2d6-inh | 0.298 |
CYP2d6-sub | 0.388 |
CYP3a4-inh | 0.366 |
CYP3a4-sub | 0.653 |
CL | 2.113 |
T12 | 0.031 |
hERG | 0.361 |
Ames | 0.025 |
ROA | 0.554 |
SkinSen | 0.184 |
Carcinogencity | 0.048 |
EI | 0.204 |
Respiratory | 0.084 |
NR-Aromatase | 0.666 |
Antiviral | No |
Prediction | 0.68368 |