Chemoinformaics analysis of TRIOLEIN
Molecular Weight | 885.453 | nRot | 50 |
Heavy Atom Molecular Weight | 780.621 | nRig | 6 |
Exact Molecular Weight | 884.783 | nRing | 0 |
Solubility: LogS | -7.942 | nHRing | 0 |
Solubility: LogP | 18.074 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 167 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 63 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 104 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 57 | 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 | 169.348 |
nHD | 0 | BPOL | 112.146 |
QED | 0.026 |
Synth | 3.093 |
Natural Product Likeliness | 0.376 |
NR-PPAR-gamma | 0.027 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.431 |
HIA | 0.008 |
CACO-2 | -5.155 |
MDCK | 0.00000164 |
BBB | 0 |
PPB | 1.14665 |
VDSS | 4.917 |
FU | 0.0042289 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.071 |
CYP2c19-inh | 0.059 |
CYP2c19-sub | 0.022 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.989 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.001 |
CYP3a4-inh | 0.11 |
CYP3a4-sub | 0.004 |
CL | 4.59 |
T12 | 0.006 |
hERG | 0.154 |
Ames | 0.005 |
ROA | 0 |
SkinSen | 0.998 |
Carcinogencity | 0.092 |
EI | 0.875 |
Respiratory | 0.071 |
NR-Aromatase | 0.046 |
Antiviral | Yes |
Prediction | 0.746164 |