Chemoinformaics analysis of 1,3-Distearin
Molecular Weight | 625.032 | nRot | 36 |
Heavy Atom Molecular Weight | 548.424 | nRig | 2 |
Exact Molecular Weight | 624.569 | nRing | 0 |
Solubility: LogS | -6.628 | nHRing | 0 |
Solubility: LogP | 13.152 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 120 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 76 | 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 | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 119.816 |
nHD | 1 | BPOL | 81.4517 |
QED | 0.055 |
Synth | 2.28 |
Natural Product Likeliness | 0.263 |
NR-PPAR-gamma | 0.134 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.993 |
HIA | 0.005 |
CACO-2 | -5.267 |
MDCK | 0.00000305 |
BBB | 0.002 |
PPB | 0.994427 |
VDSS | 1.975 |
FU | 0.00733709 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.117 |
CYP2c19-inh | 0.089 |
CYP2c19-sub | 0.036 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.976 |
CYP2d6-inh | 0.051 |
CYP2d6-sub | 0.005 |
CYP3a4-inh | 0.172 |
CYP3a4-sub | 0.013 |
CL | 4.941 |
T12 | 0.056 |
hERG | 0.514 |
Ames | 0.006 |
ROA | 0.006 |
SkinSen | 0.982 |
Carcinogencity | 0.028 |
EI | 0.281 |
Respiratory | 0.569 |
NR-Aromatase | 0.103 |
Antiviral | No |
Prediction | 0.618265 |