Chemoinformaics analysis of 2-TETRADECANONE
Molecular Weight | 212.377 | nRot | 11 |
Heavy Atom Molecular Weight | 184.153 | nRig | 1 |
Exact Molecular Weight | 212.214 | nRing | 0 |
Solubility: LogS | -5.409 | nHRing | 0 |
Solubility: LogP | 5.172 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 42.8522 |
nHD | 0 | BPOL | 28.9578 |
QED | 0.446 |
Synth | 1.719 |
Natural Product Likeliness | 0.482 |
NR-PPAR-gamma | 0.208 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.053 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.66 |
MDCK | 0.0000133 |
BBB | 0.833 |
PPB | 0.973714 |
VDSS | 1.397 |
FU | 0.0193505 |
CYP1A2-inh | 0.632 |
CYP1A2-sub | 0.334 |
CYP2c19-inh | 0.483 |
CYP2c19-sub | 0.185 |
CYP2c9-inh | 0.25 |
CYP2c9-sub | 0.95 |
CYP2d6-inh | 0.049 |
CYP2d6-sub | 0.211 |
CYP3a4-inh | 0.156 |
CYP3a4-sub | 0.075 |
CL | 4.557 |
T12 | 0.371 |
hERG | 0.161 |
Ames | 0.005 |
ROA | 0.029 |
SkinSen | 0.912 |
Carcinogencity | 0.058 |
EI | 0.94 |
Respiratory | 0.739 |
NR-Aromatase | 0.02 |
Antiviral | Yes |
Prediction | 0.804181 |