Chemoinformaics analysis of 3-Furaldehyde
Molecular Weight | 96.085 | nRot | 1 |
Heavy Atom Molecular Weight | 92.053 | nRig | 5 |
Exact Molecular Weight | 96.0211 | nRing | 1 |
Solubility: LogS | -8.127 | nHRing | 1 |
Solubility: LogP | 18.491 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 11 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 4 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 2 | No. of Arom Bond | 5 |
nHA | 2 | APOL | 12.6212 |
nHD | 0 | BPOL | 6.61683 |
QED | 0.026 |
Synth | 3.421 |
Natural Product Likeliness | 0.376 |
NR-PPAR-gamma | 0.029 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.032 |
HIA | 0.006 |
CACO-2 | -5.263 |
MDCK | 0.0000007 |
BBB | 0 |
PPB | 1.13383 |
VDSS | 4.688 |
FU | 0.00371235 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.07 |
CYP2c19-inh | 0.047 |
CYP2c19-sub | 0.023 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.99 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.002 |
CYP3a4-inh | 0.112 |
CYP3a4-sub | 0.004 |
CL | 4.536 |
T12 | 0.004 |
hERG | 0.184 |
Ames | 0.003 |
ROA | 0.001 |
SkinSen | 0.997 |
Carcinogencity | 0.049 |
EI | 0.855 |
Respiratory | 0.077 |
NR-Aromatase | 0.032 |
Antiviral | No |
Prediction | 0.879075 |