Chemoinformaics analysis of Tetradecyl 11-methyltridecanoate
Molecular Weight | 424.754 | nRot | 24 |
Heavy Atom Molecular Weight | 368.306 | nRig | 1 |
Exact Molecular Weight | 424.428 | nRing | 0 |
Solubility: LogS | -1.095 | nHRing | 0 |
Solubility: LogP | -1.975 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | 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 | 85.7044 |
nHD | 0 | BPOL | 58.7836 |
QED | 0.555 |
Synth | 2.391 |
Natural Product Likeliness | 1.158 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.045 |
HIA | 0.03 |
CACO-2 | -5.52 |
MDCK | 0.00445016 |
BBB | 0.645 |
PPB | 0.11179 |
VDSS | 0.494 |
FU | 0.866038 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.066 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.071 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.384 |
CYP2d6-inh | 0.049 |
CYP2d6-sub | 0.262 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.046 |
CL | 9.393 |
T12 | 0.653 |
hERG | 0.022 |
Ames | 0.022 |
ROA | 0.376 |
SkinSen | 0.272 |
Carcinogencity | 0.087 |
EI | 0.182 |
Respiratory | 0.447 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.602525 |