Chemoinformaics analysis of TRILAURIN
Molecular Weight | 639.015 | nRot | 35 |
Heavy Atom Molecular Weight | 564.423 | nRig | 3 |
Exact Molecular Weight | 638.549 | nRing | 0 |
Solubility: LogS | -6.795 | nHRing | 0 |
Solubility: LogP | 12.643 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 119 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 39 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 119.285 |
nHD | 0 | BPOL | 82.0493 |
QED | 0.039 |
Synth | 2.338 |
Natural Product Likeliness | 0.294 |
NR-PPAR-gamma | 0.1 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.017 |
HIA | 0.002 |
CACO-2 | -4.979 |
MDCK | 0.00000329 |
BBB | 0.003 |
PPB | 0.976825 |
VDSS | 1.986 |
FU | 0.00870236 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.123 |
CYP2c19-inh | 0.119 |
CYP2c19-sub | 0.036 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.935 |
CYP2d6-inh | 0.241 |
CYP2d6-sub | 0.002 |
CYP3a4-inh | 0.209 |
CYP3a4-sub | 0.028 |
CL | 4.876 |
T12 | 0.109 |
hERG | 0.32 |
Ames | 0.007 |
ROA | 0.007 |
SkinSen | 0.984 |
Carcinogencity | 0.06 |
EI | 0.878 |
Respiratory | 0.329 |
NR-Aromatase | 0.097 |
Antiviral | No |
Prediction | 0.604549 |