Chemoinformaics analysis of Phenethyl decanoate
Molecular Weight | 276.42 | nRot | 11 |
Heavy Atom Molecular Weight | 248.196 | nRig | 27 |
Exact Molecular Weight | 276.209 | nRing | 1 |
Solubility: LogS | -3.898 | nHRing | 0 |
Solubility: LogP | 1.215 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 50.3342 |
nHD | 0 | BPOL | 30.6938 |
QED | 0.446 |
Synth | 6.575 |
Natural Product Likeliness | 3.26 |
NR-PPAR-gamma | 0.32 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.578 |
HIA | 0.02 |
CACO-2 | -5.168 |
MDCK | 0.0000707 |
BBB | 0.918 |
PPB | 0.553663 |
VDSS | 0.481 |
FU | 0.541192 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.664 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.741 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.063 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.134 |
CYP3a4-inh | 0.186 |
CYP3a4-sub | 0.322 |
CL | 14.783 |
T12 | 0.051 |
hERG | 0.004 |
Ames | 0.016 |
ROA | 0.348 |
SkinSen | 0.024 |
Carcinogencity | 0.031 |
EI | 0.006 |
Respiratory | 0.157 |
NR-Aromatase | 0.06 |
Antiviral | Yes |
Prediction | 0.716354 |