Chemoinformaics analysis of 2-(4?-hydroxyphenyl)ethyl pentadecanoate
Molecular Weight | 362.554 | nRot | 16 |
Heavy Atom Molecular Weight | 324.25 | nRig | 7 |
Exact Molecular Weight | 362.282 | nRing | 1 |
Solubility: LogS | -5.648 | nHRing | 0 |
Solubility: LogP | 7.649 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 66.1541 |
nHD | 1 | BPOL | 40.7259 |
QED | 0.267 |
Synth | 1.972 |
Natural Product Likeliness | 0.335 |
NR-PPAR-gamma | 0.817 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.078 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.919 |
MDCK | 0.0000161 |
BBB | 0.06 |
PPB | 0.982767 |
VDSS | 1.537 |
FU | 0.00653962 |
CYP1A2-inh | 0.659 |
CYP1A2-sub | 0.181 |
CYP2c19-inh | 0.69 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.346 |
CYP2c9-sub | 0.977 |
CYP2d6-inh | 0.739 |
CYP2d6-sub | 0.144 |
CYP3a4-inh | 0.687 |
CYP3a4-sub | 0.139 |
CL | 8.355 |
T12 | 0.417 |
hERG | 0.414 |
Ames | 0.037 |
ROA | 0.046 |
SkinSen | 0.965 |
Carcinogencity | 0.087 |
EI | 0.96 |
Respiratory | 0.599 |
NR-Aromatase | 0.329 |
Antiviral | Yes |
Prediction | 0.639015 |