Chemoinformaics analysis of trans-Caffeate
Molecular Weight | 179.151 | nRot | 2 |
Heavy Atom Molecular Weight | 172.095 | nRig | 8 |
Exact Molecular Weight | 179.035 | nRing | 1 |
Solubility: LogS | -1.118 | nHRing | 0 |
Solubility: LogP | 1.43 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | 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 | 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 | 4 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 22.9056 |
nHD | 2 | BPOL | 8.75845 |
QED | 0.472 |
Synth | 2.035 |
Natural Product Likeliness | 1.124 |
NR-PPAR-gamma | 0.072 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.024 |
HIA | 0.009 |
CACO-2 | -5.22 |
MDCK | 0.000011 |
BBB | 0.119 |
PPB | 0.877049 |
VDSS | 0.37 |
FU | 0.110721 |
CYP1A2-inh | 0.048 |
CYP1A2-sub | 0.069 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.27 |
CYP2c9-sub | 0.231 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.164 |
CYP3a4-inh | 0.043 |
CYP3a4-sub | 0.038 |
CL | 10.973 |
T12 | 0.93 |
hERG | 0.018 |
Ames | 0.183 |
ROA | 0.833 |
SkinSen | 0.942 |
Carcinogencity | 0.233 |
EI | 0.972 |
Respiratory | 0.422 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.856964 |