Chemoinformaics analysis of trans-caffeic-acid
Molecular Weight | 136.15 | nRot | 2 |
Heavy Atom Molecular Weight | 128.086 | nRig | 14 |
Exact Molecular Weight | 136.052 | nRing | 1 |
Solubility: LogS | -3.745 | nHRing | 0 |
Solubility: LogP | 3.838 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | 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 | 8 | 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 | 20.2983 |
nHD | 1 | BPOL | 8.89366 |
QED | 0.662 |
Synth | 2.116 |
Natural Product Likeliness | 0.561 |
NR-PPAR-gamma | 0.878 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.002 |
HIA | 0.008 |
CACO-2 | -4.924 |
MDCK | 0.0000146 |
BBB | 0.29 |
PPB | 1.00573 |
VDSS | 0.519 |
FU | 0.00673394 |
CYP1A2-inh | 0.984 |
CYP1A2-sub | 0.791 |
CYP2c19-inh | 0.823 |
CYP2c19-sub | 0.086 |
CYP2c9-inh | 0.802 |
CYP2c9-sub | 0.928 |
CYP2d6-inh | 0.851 |
CYP2d6-sub | 0.879 |
CYP3a4-inh | 0.801 |
CYP3a4-sub | 0.173 |
CL | 9.716 |
T12 | 0.696 |
hERG | 0.088 |
Ames | 0.843 |
ROA | 0.663 |
SkinSen | 0.938 |
Carcinogencity | 0.539 |
EI | 0.976 |
Respiratory | 0.712 |
NR-Aromatase | 0.657 |
Antiviral | No |
Prediction | 0.895946 |