Chemoinformaics analysis of [4-[(1S)-1-ACETYLOXYPROP-2-ENYL]PHENYL] ACETATE
Molecular Weight | 234.251 | nRot | 4 |
Heavy Atom Molecular Weight | 220.139 | nRig | 31 |
Exact Molecular Weight | 234.089 | nRing | 1 |
Solubility: LogS | 0.483 | nHRing | 0 |
Solubility: LogP | -4.591 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 34.2531 |
nHD | 0 | BPOL | 19.2529 |
QED | 0.099 |
Synth | 5.914 |
Natural Product Likeliness | 1.451 |
NR-PPAR-gamma | 0.529 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.963 |
HIA | 1 |
CACO-2 | -6.66 |
MDCK | 0.000859625 |
BBB | 0.44 |
PPB | 0.0377131 |
VDSS | -0.227 |
FU | 0.601678 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.004 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.037 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.051 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0 |
CL | 0.129 |
T12 | 0.301 |
hERG | 0.018 |
Ames | 0.078 |
ROA | 0.091 |
SkinSen | 0.002 |
Carcinogencity | 0.007 |
EI | 0.003 |
Respiratory | 0.002 |
NR-Aromatase | 0.073 |
Antiviral | No |
Prediction | 0.567497 |