Chemoinformaics analysis of 2,2-Diethoxyethanol
Molecular Weight | 134.175 | nRot | 5 |
Heavy Atom Molecular Weight | 120.063 | nRig | 2 |
Exact Molecular Weight | 134.094 | nRing | 0 |
Solubility: LogS | -1.957 | nHRing | 0 |
Solubility: LogP | 2.721 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
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 | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | 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 | 21.7611 |
nHD | 1 | BPOL | 17.5169 |
QED | 0.472 |
Synth | 2.376 |
Natural Product Likeliness | 1.924 |
NR-PPAR-gamma | 0.665 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.514 |
MDCK | 0.0000302 |
BBB | 0.858 |
PPB | 0.842808 |
VDSS | 0.257 |
FU | 0.182046 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.222 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.193 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.954 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.175 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.044 |
CL | 8.007 |
T12 | 0.831 |
hERG | 0.006 |
Ames | 0.009 |
ROA | 0.042 |
SkinSen | 0.605 |
Carcinogencity | 0.219 |
EI | 0.994 |
Respiratory | 0.147 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.976447 |