Chemoinformaics analysis of BETA-PYRUFURAN
Molecular Weight | 274.272 | nRot | 3 |
Heavy Atom Molecular Weight | 260.16 | nRig | 15 |
Exact Molecular Weight | 274.084 | nRing | 3 |
Solubility: LogS | -3.689 | nHRing | 1 |
Solubility: LogP | 3.041 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 5 | No. of Arom Bond | 15 |
nHA | 5 | APOL | 38.3951 |
nHD | 1 | BPOL | 20.9889 |
QED | 0.793 |
Synth | 2.355 |
Natural Product Likeliness | 1.196 |
NR-PPAR-gamma | 0.726 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.976 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.804 |
MDCK | 0.0000308 |
BBB | 0.115 |
PPB | 0.868478 |
VDSS | 0.796 |
FU | 0.177173 |
CYP1A2-inh | 0.946 |
CYP1A2-sub | 0.976 |
CYP2c19-inh | 0.685 |
CYP2c19-sub | 0.868 |
CYP2c9-inh | 0.595 |
CYP2c9-sub | 0.897 |
CYP2d6-inh | 0.204 |
CYP2d6-sub | 0.865 |
CYP3a4-inh | 0.436 |
CYP3a4-sub | 0.597 |
CL | 6.089 |
T12 | 0.666 |
hERG | 0.039 |
Ames | 0.536 |
ROA | 0.709 |
SkinSen | 0.651 |
Carcinogencity | 0.57 |
EI | 0.726 |
Respiratory | 0.201 |
NR-Aromatase | 0.849 |
Antiviral | Yes |
Prediction | 0.727739 |