Chemoinformaics analysis of 2-Furoic acid
Molecular Weight | 112.084 | nRot | 1 |
Heavy Atom Molecular Weight | 108.052 | nRig | 6 |
Exact Molecular Weight | 112.016 | nRing | 1 |
Solubility: LogS | -0.688 | nHRing | 1 |
Solubility: LogP | 1 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 12 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 3 | No. of Arom Bond | 5 |
nHA | 2 | APOL | 13.4232 |
nHD | 1 | BPOL | 6.61683 |
QED | 0.589 |
Synth | 2.028 |
Natural Product Likeliness | -0.448 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.009 |
CACO-2 | -4.759 |
MDCK | 0.0000124 |
BBB | 0.312 |
PPB | 0.8082 |
VDSS | 0.336 |
FU | 0.400906 |
CYP1A2-inh | 0.048 |
CYP1A2-sub | 0.078 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.121 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.133 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.069 |
CL | 5.05 |
T12 | 0.911 |
hERG | 0.061 |
Ames | 0.09 |
ROA | 0.952 |
SkinSen | 0.092 |
Carcinogencity | 0.793 |
EI | 0.996 |
Respiratory | 0.942 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.890919 |