Chemoinformaics analysis of 3-Oxo-3-phenylpropanoic acid
Molecular Weight | 164.16 | nRot | 3 |
Heavy Atom Molecular Weight | 156.096 | nRig | 8 |
Exact Molecular Weight | 164.047 | nRing | 1 |
Solubility: LogS | -1.53 | nHRing | 0 |
Solubility: LogP | 1.066 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 22.7703 |
nHD | 1 | BPOL | 9.76166 |
QED | 0.541 |
Synth | 1.555 |
Natural Product Likeliness | 0.186 |
NR-PPAR-gamma | 0.951 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.013 |
CACO-2 | -4.909 |
MDCK | 0.0000548 |
BBB | 0.457 |
PPB | 0.636382 |
VDSS | 0.22 |
FU | 0.300038 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.064 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.715 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.139 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.128 |
CL | 4.99 |
T12 | 0.854 |
hERG | 0.033 |
Ames | 0.085 |
ROA | 0.501 |
SkinSen | 0.706 |
Carcinogencity | 0.189 |
EI | 0.993 |
Respiratory | 0.895 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.874042 |