Chemoinformaics analysis of phenylacetic-acid
Molecular Weight | 74.035 | nRot | 1 |
Heavy Atom Molecular Weight | 72.019 | nRig | 1 |
Exact Molecular Weight | 74.0004 | nRing | 0 |
Solubility: LogS | -1.862 | nHRing | 0 |
Solubility: LogP | 2.379 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 7 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 2 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 2 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 7.07959 |
nHD | 1 | BPOL | 3.74241 |
QED | 0.578 |
Synth | 1.459 |
Natural Product Likeliness | 0.771 |
NR-PPAR-gamma | 0.771 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.013 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.746 |
MDCK | 0.0000277 |
BBB | 0.874 |
PPB | 0.833334 |
VDSS | 0.242 |
FU | 0.239482 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.51 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.577 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.957 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.193 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.043 |
CL | 4.774 |
T12 | 0.797 |
hERG | 0.013 |
Ames | 0.007 |
ROA | 0.122 |
SkinSen | 0.236 |
Carcinogencity | 0.23 |
EI | 0.99 |
Respiratory | 0.167 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.923667 |