Chemoinformaics analysis of ACETIC-ACID-2-PHENYL-ETHYL-ESTER
Molecular Weight | 397.5 | nRot | 7 |
Heavy Atom Molecular Weight | 374.316 | nRig | 23 |
Exact Molecular Weight | 397.146 | nRing | 4 |
Solubility: LogS | -4.818 | nHRing | 2 |
Solubility: LogP | 4.205 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 16 |
No. of Oxygen atom | 3 | No. of Arom Bond | 16 |
nHA | 7 | APOL | 59.0122 |
nHD | 0 | BPOL | 32.7238 |
QED | 0.43 |
Synth | 2.282 |
Natural Product Likeliness | -1.7 |
NR-PPAR-gamma | 0.977 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.003 |
HIA | 0.024 |
CACO-2 | -4.58 |
MDCK | 0.0000272 |
BBB | 0.944 |
PPB | 0.974906 |
VDSS | 2.145 |
FU | 0.0139763 |
CYP1A2-inh | 0.514 |
CYP1A2-sub | 0.07 |
CYP2c19-inh | 0.942 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.951 |
CYP2c9-sub | 0.15 |
CYP2d6-inh | 0.093 |
CYP2d6-sub | 0.08 |
CYP3a4-inh | 0.912 |
CYP3a4-sub | 0.24 |
CL | 8.04 |
T12 | 0.13 |
hERG | 0.981 |
Ames | 0.069 |
ROA | 0.039 |
SkinSen | 0.332 |
Carcinogencity | 0.483 |
EI | 0.336 |
Respiratory | 0.949 |
NR-Aromatase | 0.929 |
Antiviral | Yes |
Prediction | 0.649243 |