Chemoinformaics analysis of 1,1-Dimethoxy acetone
Molecular Weight | 118.132 | nRot | 3 |
Heavy Atom Molecular Weight | 108.052 | nRig | 1 |
Exact Molecular Weight | 118.063 | nRing | 0 |
Solubility: LogS | 0.493 | nHRing | 0 |
Solubility: LogP | -0.054 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
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 | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 17.4239 |
nHD | 0 | BPOL | 14.3721 |
QED | 0.496 |
Synth | 2.911 |
Natural Product Likeliness | 0.39 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.005 |
HIA | 0.008 |
CACO-2 | -4.303 |
MDCK | 0.0000339 |
BBB | 0.884 |
PPB | 0.100784 |
VDSS | 0.823 |
FU | 0.874199 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.896 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.832 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.05 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.302 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.321 |
CL | 5.188 |
T12 | 0.813 |
hERG | 0.022 |
Ames | 0.047 |
ROA | 0.025 |
SkinSen | 0.769 |
Carcinogencity | 0.692 |
EI | 0.995 |
Respiratory | 0.021 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.965692 |