Chemoinformaics analysis of [1-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadeca-9,12-dienoate
Molecular Weight | 917.228 | nRot | 38 |
Heavy Atom Molecular Weight | 828.524 | nRig | 16 |
Exact Molecular Weight | 916.612 | nRing | 2 |
Solubility: LogS | -2.833 | nHRing | 2 |
Solubility: LogP | 8.387 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 152 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 64 | No. of Aromatic Carbocycles | 0 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 88 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 49 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 15 | No. of Arom Bond | 0 |
nHA | 15 | APOL | 152.538 |
nHD | 7 | BPOL | 100.434 |
QED | 0.02 |
Synth | 5.263 |
Natural Product Likeliness | 1.088 |
NR-PPAR-gamma | 0.847 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.009 |
Pgp-sub | 0.209 |
HIA | 0.831 |
CACO-2 | -5.326 |
MDCK | 0.00000564 |
BBB | 0.008 |
PPB | 0.976124 |
VDSS | 0.536 |
FU | 0.0377565 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.048 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.03 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.989 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.011 |
CYP3a4-inh | 0.218 |
CYP3a4-sub | 0.006 |
CL | 1.156 |
T12 | 0.043 |
hERG | 0.084 |
Ames | 0.334 |
ROA | 0.005 |
SkinSen | 0.911 |
Carcinogencity | 0.235 |
EI | 0.006 |
Respiratory | 0.027 |
NR-Aromatase | 0.646 |
Antiviral | Yes |
Prediction | 0.720478 |