Chemoinformaics analysis of 3,4-HYDROXYCINNAMIC-ACID
Molecular Weight | 182.606 | nRot | 2 |
Heavy Atom Molecular Weight | 175.55 | nRig | 8 |
Exact Molecular Weight | 182.013 | nRing | 1 |
Solubility: LogS | -1.995 | nHRing | 0 |
Solubility: LogP | 2.357 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | 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 | 7 | 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 | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 23.4816 |
nHD | 1 | BPOL | 8.40045 |
QED | 0.562 |
Synth | 2.106 |
Natural Product Likeliness | 0.361 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.533 |
MDCK | 0.0000223 |
BBB | 0.564 |
PPB | 0.907962 |
VDSS | 0.384 |
FU | 0.0517632 |
CYP1A2-inh | 0.964 |
CYP1A2-sub | 0.315 |
CYP2c19-inh | 0.564 |
CYP2c19-sub | 0.179 |
CYP2c9-inh | 0.281 |
CYP2c9-sub | 0.846 |
CYP2d6-inh | 0.063 |
CYP2d6-sub | 0.555 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.243 |
CL | 9.895 |
T12 | 0.9 |
hERG | 0.051 |
Ames | 0.531 |
ROA | 0.876 |
SkinSen | 0.953 |
Carcinogencity | 0.691 |
EI | 0.991 |
Respiratory | 0.932 |
NR-Aromatase | 0.029 |
Antiviral | No |
Prediction | 0.835112 |