Chemoinformaics analysis of 2,2,4-trimethyloctan-3-one
Molecular Weight | 170.296 | nRot | 4 |
Heavy Atom Molecular Weight | 148.12 | nRig | 1 |
Exact Molecular Weight | 170.167 | nRing | 0 |
Solubility: LogS | -3.45 | nHRing | 0 |
Solubility: LogP | 3.677 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 33.8414 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.631 |
Synth | 2.803 |
Natural Product Likeliness | 0.349 |
NR-PPAR-gamma | 0.042 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.764 |
Pgp-sub | 0.001 |
HIA | 0.014 |
CACO-2 | -4.424 |
MDCK | 0.0000139 |
BBB | 0.888 |
PPB | 0.946383 |
VDSS | 1.491 |
FU | 0.0750504 |
CYP1A2-inh | 0.715 |
CYP1A2-sub | 0.912 |
CYP2c19-inh | 0.472 |
CYP2c19-sub | 0.93 |
CYP2c9-inh | 0.363 |
CYP2c9-sub | 0.821 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.659 |
CYP3a4-inh | 0.18 |
CYP3a4-sub | 0.331 |
CL | 9.535 |
T12 | 0.732 |
hERG | 0.011 |
Ames | 0.014 |
ROA | 0.191 |
SkinSen | 0.117 |
Carcinogencity | 0.165 |
EI | 0.942 |
Respiratory | 0.912 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.700696 |