Chemoinformaics analysis of Benzyl octanoate
Molecular Weight | 234.339 | nRot | 8 |
Heavy Atom Molecular Weight | 212.163 | nRig | 8 |
Exact Molecular Weight | 234.162 | nRing | 1 |
Solubility: LogS | -2.452 | nHRing | 0 |
Solubility: LogP | 2.53 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | 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 | 41.3234 |
nHD | 0 | BPOL | 24.6746 |
QED | 0.452 |
Synth | 3.895 |
Natural Product Likeliness | 3.06 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.394 |
MDCK | 0.0000222 |
BBB | 0.747 |
PPB | 0.739917 |
VDSS | 1.716 |
FU | 0.300284 |
CYP1A2-inh | 0.111 |
CYP1A2-sub | 0.727 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.906 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.209 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.748 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.329 |
CL | 16.972 |
T12 | 0.322 |
hERG | 0.019 |
Ames | 0.2 |
ROA | 0.085 |
SkinSen | 0.625 |
Carcinogencity | 0.48 |
EI | 0.863 |
Respiratory | 0.831 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.82157 |