Chemoinformaics analysis of 3-Hydroxy-4-phenylbutan-2-one
Molecular Weight | 164.204 | nRot | 3 |
Heavy Atom Molecular Weight | 152.108 | nRig | 11 |
Exact Molecular Weight | 164.084 | nRing | 1 |
Solubility: LogS | -3.698 | nHRing | 0 |
Solubility: LogP | 4.07 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 26.3055 |
nHD | 1 | BPOL | 12.9065 |
QED | 0.495 |
Synth | 4.507 |
Natural Product Likeliness | 1.623 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.191 |
Pgp-sub | 0.976 |
HIA | 0.049 |
CACO-2 | -5.001 |
MDCK | 0.0000156 |
BBB | 0.196 |
PPB | 0.873219 |
VDSS | 1.356 |
FU | 0.0885568 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.097 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.844 |
CYP2c9-inh | 0.029 |
CYP2c9-sub | 0.085 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.036 |
CYP3a4-inh | 0.121 |
CYP3a4-sub | 0.909 |
CL | 5.016 |
T12 | 0.134 |
hERG | 0.004 |
Ames | 0.31 |
ROA | 0.995 |
SkinSen | 0.067 |
Carcinogencity | 0.292 |
EI | 0.144 |
Respiratory | 0.979 |
NR-Aromatase | 0.628 |
Antiviral | No |
Prediction | 0.903062 |