Chemoinformaics analysis of 2-Undecanone
Molecular Weight | 170.296 | nRot | 8 |
Heavy Atom Molecular Weight | 148.12 | nRig | 1 |
Exact Molecular Weight | 170.167 | nRing | 0 |
Solubility: LogS | -3.612 | nHRing | 0 |
Solubility: LogP | 3.815 | 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 | 1.671 |
Natural Product Likeliness | 0.603 |
NR-PPAR-gamma | 0.057 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.128 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.512 |
MDCK | 0.0000159 |
BBB | 0.99 |
PPB | 0.941466 |
VDSS | 0.956 |
FU | 0.0538076 |
CYP1A2-inh | 0.892 |
CYP1A2-sub | 0.685 |
CYP2c19-inh | 0.516 |
CYP2c19-sub | 0.482 |
CYP2c9-inh | 0.336 |
CYP2c9-sub | 0.936 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.374 |
CYP3a4-inh | 0.063 |
CYP3a4-sub | 0.106 |
CL | 5.928 |
T12 | 0.606 |
hERG | 0.096 |
Ames | 0.006 |
ROA | 0.036 |
SkinSen | 0.768 |
Carcinogencity | 0.075 |
EI | 0.963 |
Respiratory | 0.328 |
NR-Aromatase | 0.016 |
Antiviral | No |
Prediction | 0.748363 |