Chemoinformaics analysis of Tetradecyl 13-methylpentadecanoate
Molecular Weight | 452.808 | nRot | 26 |
Heavy Atom Molecular Weight | 392.328 | nRig | 0 |
Exact Molecular Weight | 452.459 | nRing | 0 |
Solubility: LogS | -5.417 | nHRing | 0 |
Solubility: LogP | 5.108 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 60 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 91.7116 |
nHD | 0 | BPOL | 62.7964 |
QED | 0.549 |
Synth | 2.507 |
Natural Product Likeliness | 0.468 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.399 |
Pgp-sub | 0.001 |
HIA | 0.124 |
CACO-2 | -4.501 |
MDCK | 0.0000119 |
BBB | 0.764 |
PPB | 0.956381 |
VDSS | 2.381 |
FU | 0.0964113 |
CYP1A2-inh | 0.415 |
CYP1A2-sub | 0.891 |
CYP2c19-inh | 0.355 |
CYP2c19-sub | 0.939 |
CYP2c9-inh | 0.164 |
CYP2c9-sub | 0.937 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.691 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.186 |
CL | 7.726 |
T12 | 0.284 |
hERG | 0.035 |
Ames | 0.02 |
ROA | 0.109 |
SkinSen | 0.436 |
Carcinogencity | 0.112 |
EI | 0.967 |
Respiratory | 0.583 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.683429 |