Chemoinformaics analysis of Riesling acetal
Molecular Weight | 226.316 | nRot | 0 |
Heavy Atom Molecular Weight | 204.14 | nRig | 11 |
Exact Molecular Weight | 226.157 | nRing | 2 |
Solubility: LogS | -1.659 | nHRing | 1 |
Solubility: LogP | 1.69 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 38.7854 |
nHD | 2 | BPOL | 23.8066 |
QED | 0.621 |
Synth | 5.07 |
Natural Product Likeliness | 2.392 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.024 |
HIA | 0.081 |
CACO-2 | -4.462 |
MDCK | 0.0000184 |
BBB | 0.838 |
PPB | 0.568222 |
VDSS | 1.99 |
FU | 0.455831 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.892 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.915 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.09 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.361 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.68 |
CL | 9.891 |
T12 | 0.593 |
hERG | 0.009 |
Ames | 0.124 |
ROA | 0.096 |
SkinSen | 0.091 |
Carcinogencity | 0.842 |
EI | 0.099 |
Respiratory | 0.018 |
NR-Aromatase | 0.185 |
Antiviral | Yes |
Prediction | 0.898803 |