Chemoinformaics analysis of cis-Caffeic acid
Molecular Weight | 180.159 | nRot | 2 |
Heavy Atom Molecular Weight | 172.095 | nRig | 25 |
Exact Molecular Weight | 180.042 | nRing | 1 |
Solubility: LogS | -3.325 | nHRing | 0 |
Solubility: LogP | 1.475 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | 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 | 4 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 23.5723 |
nHD | 3 | BPOL | 8.89366 |
QED | 0.49 |
Synth | 5.061 |
Natural Product Likeliness | 2.786 |
NR-PPAR-gamma | 0.389 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.314 |
HIA | 0.819 |
CACO-2 | -5.513 |
MDCK | 0.0000114 |
BBB | 0.982 |
PPB | 0.81537 |
VDSS | 1.398 |
FU | 0.227909 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.64 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.521 |
CYP2c9-inh | 0.077 |
CYP2c9-sub | 0.602 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.24 |
CYP3a4-inh | 0.067 |
CYP3a4-sub | 0.184 |
CL | 14.416 |
T12 | 0.127 |
hERG | 0.069 |
Ames | 0.026 |
ROA | 0.982 |
SkinSen | 0.246 |
Carcinogencity | 0.407 |
EI | 0.009 |
Respiratory | 0.906 |
NR-Aromatase | 0.876 |
Antiviral | No |
Prediction | 0.867575 |