Chemoinformaics analysis of 2,5-Diethyltetrahydrofuran
Molecular Weight | 128.215 | nRot | 2 |
Heavy Atom Molecular Weight | 112.087 | nRig | 5 |
Exact Molecular Weight | 128.12 | nRing | 1 |
Solubility: LogS | -1.937 | nHRing | 1 |
Solubility: LogP | 2.283 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 8 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 24.8307 |
nHD | 0 | BPOL | 17.7873 |
QED | 0.554 |
Synth | 3.24 |
Natural Product Likeliness | 0.68 |
NR-PPAR-gamma | 0.711 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.013 |
HIA | 0.002 |
CACO-2 | -4.26 |
MDCK | 0.0000254 |
BBB | 0.806 |
PPB | 0.523053 |
VDSS | 2.459 |
FU | 0.294775 |
CYP1A2-inh | 0.178 |
CYP1A2-sub | 0.573 |
CYP2c19-inh | 0.035 |
CYP2c19-sub | 0.92 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.136 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.672 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.391 |
CL | 14.61 |
T12 | 0.503 |
hERG | 0.032 |
Ames | 0.046 |
ROA | 0.033 |
SkinSen | 0.412 |
Carcinogencity | 0.662 |
EI | 0.978 |
Respiratory | 0.315 |
NR-Aromatase | 0.066 |
Antiviral | No |
Prediction | 0.951497 |