Chemoinformaics analysis of Benzyl decanoate
Molecular Weight | 262.393 | nRot | 10 |
Heavy Atom Molecular Weight | 236.185 | nRig | 7 |
Exact Molecular Weight | 262.193 | nRing | 1 |
Solubility: LogS | -5.981 | nHRing | 0 |
Solubility: LogP | 5.595 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 47.3306 |
nHD | 0 | BPOL | 28.6874 |
QED | 0.444 |
Synth | 1.567 |
Natural Product Likeliness | 0.019 |
NR-PPAR-gamma | 0.052 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.142 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.589 |
MDCK | 0.0000179 |
BBB | 0.388 |
PPB | 0.968648 |
VDSS | 1.121 |
FU | 0.017255 |
CYP1A2-inh | 0.951 |
CYP1A2-sub | 0.213 |
CYP2c19-inh | 0.839 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.562 |
CYP2c9-sub | 0.625 |
CYP2d6-inh | 0.078 |
CYP2d6-sub | 0.056 |
CYP3a4-inh | 0.365 |
CYP3a4-sub | 0.213 |
CL | 8.78 |
T12 | 0.617 |
hERG | 0.235 |
Ames | 0.017 |
ROA | 0.063 |
SkinSen | 0.934 |
Carcinogencity | 0.188 |
EI | 0.969 |
Respiratory | 0.248 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.766899 |