Chemoinformaics analysis of 3-Hydroxypropyl palmitate, TMS derivative
Molecular Weight | 386.693 | nRot | 19 |
Heavy Atom Molecular Weight | 340.325 | nRig | 1 |
Exact Molecular Weight | 386.322 | nRing | 0 |
Solubility: LogS | -7.153 | nHRing | 0 |
Solubility: LogP | 8.099 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 75.3485 |
nHD | 0 | BPOL | 65.9275 |
QED | 0.133 |
Synth | 2.289 |
Natural Product Likeliness | 0.153 |
NR-PPAR-gamma | 0.034 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.276 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.8 |
MDCK | 0.0000183 |
BBB | 0.003 |
PPB | 1.00357 |
VDSS | 3.559 |
FU | 0.00358409 |
CYP1A2-inh | 0.343 |
CYP1A2-sub | 0.255 |
CYP2c19-inh | 0.469 |
CYP2c19-sub | 0.201 |
CYP2c9-inh | 0.31 |
CYP2c9-sub | 0.907 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.053 |
CYP3a4-inh | 0.418 |
CYP3a4-sub | 0.072 |
CL | 3.819 |
T12 | 0.138 |
hERG | 0.484 |
Ames | 0.009 |
ROA | 0.003 |
SkinSen | 0.966 |
Carcinogencity | 0.047 |
EI | 0.98 |
Respiratory | 0.904 |
NR-Aromatase | 0.467 |
Antiviral | Yes |
Prediction | 0.560205 |