Chemoinformaics analysis of Isobutyl phenylacetate
Molecular Weight | 192.258 | nRot | 4 |
Heavy Atom Molecular Weight | 176.13 | nRig | 8 |
Exact Molecular Weight | 192.115 | nRing | 1 |
Solubility: LogS | -2.573 | nHRing | 0 |
Solubility: LogP | 3.107 | 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 | 0.595 |
Synth | 1.719 |
Natural Product Likeliness | 0.392 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.009 |
HIA | 0.003 |
CACO-2 | -4.361 |
MDCK | 0.0000278 |
BBB | 0.968 |
PPB | 0.808618 |
VDSS | 1.148 |
FU | 0.154338 |
CYP1A2-inh | 0.728 |
CYP1A2-sub | 0.562 |
CYP2c19-inh | 0.219 |
CYP2c19-sub | 0.146 |
CYP2c9-inh | 0.214 |
CYP2c9-sub | 0.454 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.283 |
CYP3a4-inh | 0.076 |
CYP3a4-sub | 0.126 |
CL | 7.993 |
T12 | 0.51 |
hERG | 0.056 |
Ames | 0.014 |
ROA | 0.032 |
SkinSen | 0.895 |
Carcinogencity | 0.104 |
EI | 0.99 |
Respiratory | 0.34 |
NR-Aromatase | 0.02 |
Antiviral | No |
Prediction | 0.678094 |