Chemoinformaics analysis of 2,5-DIMETHOXYOXOLANE
Molecular Weight | 132.159 | nRot | 2 |
Heavy Atom Molecular Weight | 120.063 | nRig | 5 |
Exact Molecular Weight | 132.079 | nRing | 1 |
Solubility: LogS | 0.543 | nHRing | 1 |
Solubility: LogP | -0.027 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 6 | 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 | 20.4275 |
nHD | 0 | BPOL | 17.2465 |
QED | 0.554 |
Synth | 3.664 |
Natural Product Likeliness | 1.117 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.022 |
HIA | 0.002 |
CACO-2 | -4.232 |
MDCK | 0.0000634 |
BBB | 0.851 |
PPB | 0.0910112 |
VDSS | 1.336 |
FU | 0.838929 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.952 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.885 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.103 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.426 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.471 |
CL | 14.952 |
T12 | 0.737 |
hERG | 0.019 |
Ames | 0.721 |
ROA | 0.02 |
SkinSen | 0.7 |
Carcinogencity | 0.79 |
EI | 0.99 |
Respiratory | 0.015 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.949751 |