Chemoinformaics analysis of Ethyl vanillin
Molecular Weight | 166.176 | nRot | 3 |
Heavy Atom Molecular Weight | 156.096 | nRig | 7 |
Exact Molecular Weight | 166.063 | nRing | 1 |
Solubility: LogS | -1.936 | nHRing | 0 |
Solubility: LogP | 1.535 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | 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 | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 24.1039 |
nHD | 1 | BPOL | 12.6361 |
QED | 0.694 |
Synth | 1.887 |
Natural Product Likeliness | 0.337 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.017 |
HIA | 0.007 |
CACO-2 | -4.472 |
MDCK | 0.0000167 |
BBB | 0.495 |
PPB | 0.887941 |
VDSS | 0.705 |
FU | 0.0768034 |
CYP1A2-inh | 0.965 |
CYP1A2-sub | 0.194 |
CYP2c19-inh | 0.187 |
CYP2c19-sub | 0.206 |
CYP2c9-inh | 0.091 |
CYP2c9-sub | 0.781 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.48 |
CYP3a4-inh | 0.045 |
CYP3a4-sub | 0.269 |
CL | 6.641 |
T12 | 0.834 |
hERG | 0.031 |
Ames | 0.031 |
ROA | 0.018 |
SkinSen | 0.183 |
Carcinogencity | 0.136 |
EI | 0.985 |
Respiratory | 0.961 |
NR-Aromatase | 0.021 |
Antiviral | No |
Prediction | 0.875856 |