Chemoinformaics analysis of Vanilla
Molecular Weight | 152.149 | nRot | 2 |
Heavy Atom Molecular Weight | 144.085 | nRig | 7 |
Exact Molecular Weight | 152.047 | nRing | 1 |
Solubility: LogS | -1.516 | nHRing | 0 |
Solubility: LogP | 1.096 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | 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 | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 21.1003 |
nHD | 1 | BPOL | 10.6297 |
QED | 0.648 |
Synth | 1.822 |
Natural Product Likeliness | 0.854 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.082 |
HIA | 0.012 |
CACO-2 | -4.484 |
MDCK | 0.0000137 |
BBB | 0.745 |
PPB | 0.790003 |
VDSS | 0.805 |
FU | 0.181897 |
CYP1A2-inh | 0.84 |
CYP1A2-sub | 0.731 |
CYP2c19-inh | 0.081 |
CYP2c19-sub | 0.217 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.775 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.553 |
CYP3a4-inh | 0.045 |
CYP3a4-sub | 0.231 |
CL | 9.655 |
T12 | 0.885 |
hERG | 0.035 |
Ames | 0.067 |
ROA | 0.031 |
SkinSen | 0.26 |
Carcinogencity | 0.119 |
EI | 0.993 |
Respiratory | 0.964 |
NR-Aromatase | 0.019 |
Antiviral | No |
Prediction | 0.855744 |