Chemoinformaics analysis of Vanillic acid
Molecular Weight | 168.148 | nRot | 2 |
Heavy Atom Molecular Weight | 160.084 | nRig | 7 |
Exact Molecular Weight | 168.042 | nRing | 1 |
Solubility: LogS | -1.771 | nHRing | 0 |
Solubility: LogP | 1.396 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | 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 | 12 | 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 | 8 | 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 | 21.9023 |
nHD | 2 | BPOL | 10.6297 |
QED | 0.693 |
Synth | 1.542 |
Natural Product Likeliness | 0.524 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.003 |
HIA | 0.013 |
CACO-2 | -5.159 |
MDCK | 0.00000877 |
BBB | 0.439 |
PPB | 0.531658 |
VDSS | 0.358 |
FU | 0.360134 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.69 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.16 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.13 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.07 |
CL | 7.899 |
T12 | 0.941 |
hERG | 0.031 |
Ames | 0.015 |
ROA | 0.053 |
SkinSen | 0.154 |
Carcinogencity | 0.062 |
EI | 0.988 |
Respiratory | 0.12 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.860129 |