Chemoinformaics analysis of FILICENAL
Molecular Weight | 424.713 | nRot | 2 |
Heavy Atom Molecular Weight | 376.329 | nRig | 26 |
Exact Molecular Weight | 424.371 | nRing | 5 |
Solubility: LogS | -6.834 | nHRing | 0 |
Solubility: LogP | 7.25 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 82.9081 |
nHD | 0 | BPOL | 49.0219 |
QED | 0.408 |
Synth | 4.842 |
Natural Product Likeliness | 2.588 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.344 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -5.02 |
MDCK | 0.00000698 |
BBB | 0.069 |
PPB | 0.989071 |
VDSS | 1.886 |
FU | 0.0186983 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.577 |
CYP2c19-inh | 0.068 |
CYP2c19-sub | 0.973 |
CYP2c9-inh | 0.082 |
CYP2c9-sub | 0.125 |
CYP2d6-inh | 0.167 |
CYP2d6-sub | 0.642 |
CYP3a4-inh | 0.164 |
CYP3a4-sub | 0.812 |
CL | 13.782 |
T12 | 0.022 |
hERG | 0.239 |
Ames | 0.037 |
ROA | 0.056 |
SkinSen | 0.84 |
Carcinogencity | 0.038 |
EI | 0.697 |
Respiratory | 0.971 |
NR-Aromatase | 0.522 |
Antiviral | No |
Prediction | 0.633131 |