Chemoinformaics analysis of 5-(hydroxymethyl)-2-(dimethoxymethyl)Furan
Molecular Weight | 172.18 | nRot | 4 |
Heavy Atom Molecular Weight | 160.084 | nRig | 5 |
Exact Molecular Weight | 172.074 | nRing | 1 |
Solubility: LogS | -0.239 | nHRing | 1 |
Solubility: LogP | 0.452 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | 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 | 4 | No. of Arom Bond | 5 |
nHA | 4 | APOL | 24.5695 |
nHD | 1 | BPOL | 17.2465 |
QED | 0.69 |
Synth | 2.793 |
Natural Product Likeliness | 0.667 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.091 |
HIA | 0.007 |
CACO-2 | -4.626 |
MDCK | 0.000116395 |
BBB | 0.363 |
PPB | 0.255985 |
VDSS | 1.541 |
FU | 0.727833 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.714 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.796 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.067 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.701 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.469 |
CL | 6.599 |
T12 | 0.729 |
hERG | 0.016 |
Ames | 0.166 |
ROA | 0.06 |
SkinSen | 0.265 |
Carcinogencity | 0.917 |
EI | 0.974 |
Respiratory | 0.021 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.904708 |