Chemoinformaics analysis of 4-hydroxycinnamic-acid
Molecular Weight | 652.788 | nRot | 5 |
Heavy Atom Molecular Weight | 608.436 | nRig | 42 |
Exact Molecular Weight | 652.315 | nRing | 8 |
Solubility: LogS | -4.885 | nHRing | 4 |
Solubility: LogP | 5.756 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 4 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 8 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 39 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 7 | No. of Arom Bond | 24 |
nHA | 9 | APOL | 102.283 |
nHD | 0 | BPOL | 59.7131 |
QED | 0.223 |
Synth | 5.983 |
Natural Product Likeliness | 1.665 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.79 |
HIA | 0.01 |
CACO-2 | -5.464 |
MDCK | 0.0000251 |
BBB | 0.183 |
PPB | 0.656444 |
VDSS | 0.811 |
FU | 0.248423 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.97 |
CYP2c19-inh | 0.056 |
CYP2c19-sub | 0.982 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.687 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.96 |
CYP3a4-inh | 0.107 |
CYP3a4-sub | 0.966 |
CL | 8.377 |
T12 | 0.184 |
hERG | 0.988 |
Ames | 0.075 |
ROA | 0.48 |
SkinSen | 0.9 |
Carcinogencity | 0.024 |
EI | 0.003 |
Respiratory | 0.525 |
NR-Aromatase | 0.323 |
Antiviral | Yes |
Prediction | 0.941881 |