Chemoinformaics analysis of 4-PHENYLBUTAN-2-YL ACETATE
Molecular Weight | 192.258 | nRot | 4 |
Heavy Atom Molecular Weight | 176.13 | nRig | 13 |
Exact Molecular Weight | 192.115 | nRing | 1 |
Solubility: LogS | -4.448 | nHRing | 0 |
Solubility: LogP | 4.287 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 32.3127 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.552 |
Synth | 4.007 |
Natural Product Likeliness | 2.633 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.047 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.535 |
MDCK | 0.0000165 |
BBB | 0.914 |
PPB | 0.950713 |
VDSS | 2.582 |
FU | 0.0341894 |
CYP1A2-inh | 0.203 |
CYP1A2-sub | 0.515 |
CYP2c19-inh | 0.257 |
CYP2c19-sub | 0.835 |
CYP2c9-inh | 0.278 |
CYP2c9-sub | 0.939 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.764 |
CYP3a4-inh | 0.045 |
CYP3a4-sub | 0.232 |
CL | 15.38 |
T12 | 0.295 |
hERG | 0.016 |
Ames | 0.011 |
ROA | 0.216 |
SkinSen | 0.219 |
Carcinogencity | 0.405 |
EI | 0.666 |
Respiratory | 0.177 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.695928 |