Chemoinformaics analysis of 14-Oxotricosanoic acid
Molecular Weight | 368.602 | nRot | 21 |
Heavy Atom Molecular Weight | 324.25 | nRig | 1 |
Exact Molecular Weight | 368.329 | nRing | 0 |
Solubility: LogS | -1.35 | nHRing | 0 |
Solubility: LogP | 1.556 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 70.1549 |
nHD | 1 | BPOL | 45.8771 |
QED | 0.507 |
Synth | 2.294 |
Natural Product Likeliness | 0.674 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.003 |
HIA | 0.003 |
CACO-2 | -4.227 |
MDCK | 0.0000274 |
BBB | 0.993 |
PPB | 0.178411 |
VDSS | 1.047 |
FU | 0.836018 |
CYP1A2-inh | 0.722 |
CYP1A2-sub | 0.826 |
CYP2c19-inh | 0.192 |
CYP2c19-sub | 0.875 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.223 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.439 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.374 |
CL | 9.106 |
T12 | 0.779 |
hERG | 0.014 |
Ames | 0.014 |
ROA | 0.054 |
SkinSen | 0.353 |
Carcinogencity | 0.058 |
EI | 0.984 |
Respiratory | 0.414 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.537149 |