Chemoinformaics analysis of 5-UNDECANONE
Molecular Weight | 170.296 | nRot | 8 |
Heavy Atom Molecular Weight | 148.12 | nRig | 1 |
Exact Molecular Weight | 170.167 | nRing | 0 |
Solubility: LogS | -3.047 | nHRing | 0 |
Solubility: LogP | 3.791 | 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 | 0.507 |
Synth | 1.778 |
Natural Product Likeliness | 0.662 |
NR-PPAR-gamma | 0.939 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.749 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.474 |
MDCK | 0.0000153 |
BBB | 0.996 |
PPB | 0.903619 |
VDSS | 0.845 |
FU | 0.07022 |
CYP1A2-inh | 0.861 |
CYP1A2-sub | 0.827 |
CYP2c19-inh | 0.342 |
CYP2c19-sub | 0.355 |
CYP2c9-inh | 0.338 |
CYP2c9-sub | 0.897 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.398 |
CYP3a4-inh | 0.069 |
CYP3a4-sub | 0.109 |
CL | 8.04 |
T12 | 0.848 |
hERG | 0.052 |
Ames | 0.01 |
ROA | 0.056 |
SkinSen | 0.306 |
Carcinogencity | 0.048 |
EI | 0.977 |
Respiratory | 0.627 |
NR-Aromatase | 0.03 |
Antiviral | No |
Prediction | 0.748363 |