Chemoinformaics analysis of Methyl 2-Furoate
Molecular Weight | 126.111 | nRot | 1 |
Heavy Atom Molecular Weight | 120.063 | nRig | 6 |
Exact Molecular Weight | 126.032 | nRing | 1 |
Solubility: LogS | -1.529 | nHRing | 1 |
Solubility: LogP | 1.112 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | 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 | 3 | APOL | 16.4268 |
nHD | 0 | BPOL | 10.3592 |
QED | 0.528 |
Synth | 1.803 |
Natural Product Likeliness | -0.985 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.003 |
HIA | 0.008 |
CACO-2 | -4.342 |
MDCK | 0.0000264 |
BBB | 0.694 |
PPB | 0.789505 |
VDSS | 1.94 |
FU | 0.339664 |
CYP1A2-inh | 0.936 |
CYP1A2-sub | 0.77 |
CYP2c19-inh | 0.546 |
CYP2c19-sub | 0.26 |
CYP2c9-inh | 0.102 |
CYP2c9-sub | 0.373 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.323 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.244 |
CL | 11.561 |
T12 | 0.884 |
hERG | 0.107 |
Ames | 0.124 |
ROA | 0.836 |
SkinSen | 0.134 |
Carcinogencity | 0.756 |
EI | 0.991 |
Respiratory | 0.742 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.918019 |