Chemoinformaics analysis of Phenyl acetate
Molecular Weight | 136.15 | nRot | 1 |
Heavy Atom Molecular Weight | 128.086 | nRig | 7 |
Exact Molecular Weight | 136.052 | nRing | 1 |
Solubility: LogS | -1.475 | nHRing | 0 |
Solubility: LogP | 1.5 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 20.2983 |
nHD | 0 | BPOL | 10.6297 |
QED | 0.433 |
Synth | 1.311 |
Natural Product Likeliness | -0.013 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.325 |
MDCK | 0.0000328 |
BBB | 0.994 |
PPB | 0.629381 |
VDSS | 0.566 |
FU | 0.555779 |
CYP1A2-inh | 0.838 |
CYP1A2-sub | 0.101 |
CYP2c19-inh | 0.225 |
CYP2c19-sub | 0.493 |
CYP2c9-inh | 0.06 |
CYP2c9-sub | 0.366 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.253 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.266 |
CL | 5.709 |
T12 | 0.849 |
hERG | 0.014 |
Ames | 0.056 |
ROA | 0.026 |
SkinSen | 0.931 |
Carcinogencity | 0.719 |
EI | 0.993 |
Respiratory | 0.229 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.897946 |