Chemoinformaics analysis of aromatic acid
Molecular Weight | 122.123 | nRot | 1 |
Heavy Atom Molecular Weight | 116.075 | nRig | 7 |
Exact Molecular Weight | 122.037 | nRing | 1 |
Solubility: LogS | -1.817 | nHRing | 0 |
Solubility: LogP | 1.957 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | 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 | 1 | APOL | 17.2948 |
nHD | 1 | BPOL | 6.88724 |
QED | 0.611 |
Synth | 1.055 |
Natural Product Likeliness | -0.146 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.013 |
CACO-2 | -4.942 |
MDCK | 0.0000196 |
BBB | 0.436 |
PPB | 0.582779 |
VDSS | 0.208 |
FU | 0.316634 |
CYP1A2-inh | 0.057 |
CYP1A2-sub | 0.082 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.078 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.089 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.086 |
CL | 3.574 |
T12 | 0.909 |
hERG | 0.052 |
Ames | 0.014 |
ROA | 0.177 |
SkinSen | 0.291 |
Carcinogencity | 0.026 |
EI | 0.996 |
Respiratory | 0.233 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.868446 |