Chemoinformaics analysis of 5-(ethoxymethyl)furan-2-carbaldehyde
Molecular Weight | 154.165 | nRot | 4 |
Heavy Atom Molecular Weight | 144.085 | nRig | 6 |
Exact Molecular Weight | 154.063 | nRing | 1 |
Solubility: LogS | -1.16 | nHRing | 1 |
Solubility: LogP | 0.963 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 3 | No. of Arom Bond | 5 |
nHA | 3 | APOL | 22.4339 |
nHD | 0 | BPOL | 14.3721 |
QED | 0.619 |
Synth | 2.4 |
Natural Product Likeliness | -0.378 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.352 |
HIA | 0.005 |
CACO-2 | -4.555 |
MDCK | 0.0000236 |
BBB | 0.976 |
PPB | 0.669163 |
VDSS | 1.357 |
FU | 0.54216 |
CYP1A2-inh | 0.734 |
CYP1A2-sub | 0.624 |
CYP2c19-inh | 0.12 |
CYP2c19-sub | 0.225 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.138 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.462 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.27 |
CL | 6.663 |
T12 | 0.768 |
hERG | 0.058 |
Ames | 0.906 |
ROA | 0.079 |
SkinSen | 0.202 |
Carcinogencity | 0.907 |
EI | 0.967 |
Respiratory | 0.071 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.91833 |