Chemoinformaics analysis of Caffeic Acid
Molecular Weight | 260.223 | nRot | 4 |
Heavy Atom Molecular Weight | 252.159 | nRig | 10 |
Exact Molecular Weight | 259.999 | nRing | 1 |
Solubility: LogS | -1.166 | nHRing | 0 |
Solubility: LogP | -0.331 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | 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 | 7 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 28.8783 |
nHD | 3 | BPOL | 17.2857 |
QED | 0.537 |
Synth | 2.316 |
Natural Product Likeliness | 1.176 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.826 |
CACO-2 | -5.616 |
MDCK | 0.0000106 |
BBB | 0.011 |
PPB | 0.992232 |
VDSS | 0.243 |
FU | 0.0165884 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.072 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0.123 |
CYP2c9-sub | 0.4 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.142 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.015 |
CL | 1.619 |
T12 | 0.783 |
hERG | 0.007 |
Ames | 0.005 |
ROA | 0.531 |
SkinSen | 0.878 |
Carcinogencity | 0.053 |
EI | 0.974 |
Respiratory | 0.93 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.884669 |