Chemoinformaics analysis of Furanodienone
Molecular Weight | 230.307 | nRot | 0 |
Heavy Atom Molecular Weight | 212.163 | nRig | 15 |
Exact Molecular Weight | 230.131 | nRing | 2 |
Solubility: LogS | -4.488 | nHRing | 1 |
Solubility: LogP | 3.685 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | 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 | 5 |
No. of Oxygen atom | 2 | No. of Arom Bond | 5 |
nHA | 2 | APOL | 38.6563 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.63 |
Synth | 3.76 |
Natural Product Likeliness | 2.588 |
NR-PPAR-gamma | 0.312 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.824 |
Pgp-sub | 0.007 |
HIA | 0.009 |
CACO-2 | -4.639 |
MDCK | 0.0000234 |
BBB | 0.022 |
PPB | 0.953046 |
VDSS | 3.308 |
FU | 0.0259094 |
CYP1A2-inh | 0.954 |
CYP1A2-sub | 0.715 |
CYP2c19-inh | 0.926 |
CYP2c19-sub | 0.438 |
CYP2c9-inh | 0.82 |
CYP2c9-sub | 0.64 |
CYP2d6-inh | 0.746 |
CYP2d6-sub | 0.752 |
CYP3a4-inh | 0.709 |
CYP3a4-sub | 0.216 |
CL | 9.158 |
T12 | 0.515 |
hERG | 0.017 |
Ames | 0.026 |
ROA | 0.252 |
SkinSen | 0.791 |
Carcinogencity | 0.89 |
EI | 0.078 |
Respiratory | 0.977 |
NR-Aromatase | 0.391 |
Antiviral | Yes |
Prediction | 0.759525 |