Chemoinformaics analysis of Caftaric acid
Molecular Weight | 312.23 | nRot | 6 |
Heavy Atom Molecular Weight | 300.134 | nRig | 10 |
Exact Molecular Weight | 312.048 | nRing | 1 |
Solubility: LogS | -1.093 | nHRing | 0 |
Solubility: LogP | -0.368 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 36.9295 |
nHD | 5 | BPOL | 16.3785 |
QED | 0.146 |
Synth | 3.248 |
Natural Product Likeliness | 1.096 |
NR-PPAR-gamma | 0.071 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.152 |
HIA | 0.86 |
CACO-2 | -6.201 |
MDCK | 0.000258333 |
BBB | 0.462 |
PPB | 0.799891 |
VDSS | 0.28 |
FU | 0.24264 |
CYP1A2-inh | 0.118 |
CYP1A2-sub | 0.022 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.148 |
CYP2c9-sub | 0.561 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.149 |
CYP3a4-inh | 0.059 |
CYP3a4-sub | 0.032 |
CL | 3.007 |
T12 | 0.963 |
hERG | 0.011 |
Ames | 0.01 |
ROA | 0.012 |
SkinSen | 0.322 |
Carcinogencity | 0.065 |
EI | 0.025 |
Respiratory | 0.076 |
NR-Aromatase | 0.018 |
Antiviral | Yes |
Prediction | 0.53878 |