Chemoinformaics analysis of Myricyl PentadecanoateĀ
Molecular Weight | 677.24 | nRot | 43 |
Heavy Atom Molecular Weight | 584.504 | nRig | 1 |
Exact Molecular Weight | 676.71 | nRing | 0 |
Solubility: LogS | -8.784 | nHRing | 0 |
Solubility: LogP | 18.552 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 140 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 92 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 46 | 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 | 139.769 |
nHD | 0 | BPOL | 94.899 |
QED | 0.047 |
Synth | 2.112 |
Natural Product Likeliness | 0.081 |
NR-PPAR-gamma | 0.007 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -5.719 |
MDCK | 0.000000347 |
BBB | 0 |
PPB | 1.08413 |
VDSS | 6.166 |
FU | 0.00303393 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.076 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.036 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.988 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.002 |
CYP3a4-inh | 0.067 |
CYP3a4-sub | 0.003 |
CL | 4.299 |
T12 | 0.001 |
hERG | 0.662 |
Ames | 0.006 |
ROA | 0.003 |
SkinSen | 0.993 |
Carcinogencity | 0.007 |
EI | 0.911 |
Respiratory | 0.205 |
NR-Aromatase | 0.017 |
Antiviral | No |
Prediction | 0.519717 |