Chemoinformaics analysis of FURFURAL
Molecular Weight | 96.085 | nRot | 1 |
Heavy Atom Molecular Weight | 92.053 | nRig | 6 |
Exact Molecular Weight | 96.0211 | nRing | 1 |
Solubility: LogS | -0.525 | nHRing | 1 |
Solubility: LogP | 0.815 | 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 | 0.49 |
Synth | 2.416 |
Natural Product Likeliness | -0.313 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.045 |
HIA | 0.01 |
CACO-2 | -4.361 |
MDCK | 0.0000183 |
BBB | 0.982 |
PPB | 0.74371 |
VDSS | 1.892 |
FU | 0.479313 |
CYP1A2-inh | 0.748 |
CYP1A2-sub | 0.122 |
CYP2c19-inh | 0.122 |
CYP2c19-sub | 0.112 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.269 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.483 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.22 |
CL | 8.541 |
T12 | 0.829 |
hERG | 0.079 |
Ames | 0.723 |
ROA | 0.91 |
SkinSen | 0.17 |
Carcinogencity | 0.844 |
EI | 0.995 |
Respiratory | 0.947 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.879075 |