Chemoinformaics analysis of Funebren-15-al
Molecular Weight | 162.276 | nRot | 2 |
Heavy Atom Molecular Weight | 144.132 | nRig | 14 |
Exact Molecular Weight | 162.141 | nRing | 1 |
Solubility: LogS | -5.142 | nHRing | 0 |
Solubility: LogP | 4.103 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 32.0423 |
nHD | 0 | BPOL | 18.0577 |
QED | 0.605 |
Synth | 5.336 |
Natural Product Likeliness | 3.287 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.239 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.724 |
MDCK | 0.0000205 |
BBB | 0.533 |
PPB | 0.918333 |
VDSS | 0.746 |
FU | 0.109571 |
CYP1A2-inh | 0.125 |
CYP1A2-sub | 0.601 |
CYP2c19-inh | 0.727 |
CYP2c19-sub | 0.937 |
CYP2c9-inh | 0.413 |
CYP2c9-sub | 0.665 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.591 |
CYP3a4-inh | 0.166 |
CYP3a4-sub | 0.462 |
CL | 15.833 |
T12 | 0.124 |
hERG | 0.013 |
Ames | 0.007 |
ROA | 0.066 |
SkinSen | 0.058 |
Carcinogencity | 0.172 |
EI | 0.215 |
Respiratory | 0.96 |
NR-Aromatase | 0.413 |
Antiviral | No |
Prediction | 0.822075 |