Chemoinformaics analysis of Fraxinellonone
Molecular Weight | 246.262 | nRot | 1 |
Heavy Atom Molecular Weight | 232.15 | nRig | 17 |
Exact Molecular Weight | 246.089 | nRing | 3 |
Solubility: LogS | -3.7 | nHRing | 2 |
Solubility: LogP | 1.898 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 4 | No. of Arom Bond | 5 |
nHA | 4 | APOL | 35.9231 |
nHD | 0 | BPOL | 19.2529 |
QED | 0.714 |
Synth | 3.892 |
Natural Product Likeliness | 2.716 |
NR-PPAR-gamma | 0.036 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.114 |
Pgp-sub | 0.003 |
HIA | 0.006 |
CACO-2 | -4.696 |
MDCK | 0.0000236 |
BBB | 0.018 |
PPB | 0.917129 |
VDSS | 1.732 |
FU | 0.105902 |
CYP1A2-inh | 0.84 |
CYP1A2-sub | 0.729 |
CYP2c19-inh | 0.934 |
CYP2c19-sub | 0.448 |
CYP2c9-inh | 0.796 |
CYP2c9-sub | 0.113 |
CYP2d6-inh | 0.562 |
CYP2d6-sub | 0.246 |
CYP3a4-inh | 0.571 |
CYP3a4-sub | 0.25 |
CL | 9.066 |
T12 | 0.663 |
hERG | 0.022 |
Ames | 0.398 |
ROA | 0.933 |
SkinSen | 0.086 |
Carcinogencity | 0.876 |
EI | 0.858 |
Respiratory | 0.916 |
NR-Aromatase | 0.323 |
Antiviral | No |
Prediction | 0.650699 |