Chemoinformaics analysis of BENZOYL BENZOATE
Molecular Weight | 452.462 | nRot | 4 |
Heavy Atom Molecular Weight | 432.302 | nRig | 1 |
Exact Molecular Weight | 452.126 | nRing | 4 |
Solubility: LogS | -5.997 | nHRing | 0 |
Solubility: LogP | 7.715 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 4 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 6 | No. of Arom Bond | 24 |
nHA | 6 | APOL | 64.9079 |
nHD | 0 | BPOL | 27.0081 |
QED | 0.327 |
Synth | 2.372 |
Natural Product Likeliness | 0.676 |
NR-PPAR-gamma | 0.971 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.933 |
MDCK | 0.0000187 |
BBB | 0.037 |
PPB | 0.990711 |
VDSS | 0.732 |
FU | 0.00847646 |
CYP1A2-inh | 0.268 |
CYP1A2-sub | 0.191 |
CYP2c19-inh | 0.247 |
CYP2c19-sub | 0.086 |
CYP2c9-inh | 0.168 |
CYP2c9-sub | 0.99 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.036 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.019 |
CL | 2.559 |
T12 | 0.417 |
hERG | 0.043 |
Ames | 0.004 |
ROA | 0.016 |
SkinSen | 0.926 |
Carcinogencity | 0.046 |
EI | 0.958 |
Respiratory | 0.88 |
NR-Aromatase | 0.029 |
Antiviral | Yes |
Prediction | 0.655284 |