Chemoinformaics analysis of Filic-3-ene
Molecular Weight | 410.73 | nRot | 1 |
Heavy Atom Molecular Weight | 360.33 | nRig | 25 |
Exact Molecular Weight | 410.391 | nRing | 5 |
Solubility: LogS | -6.794 | nHRing | 0 |
Solubility: LogP | 7.679 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 83.4397 |
nHD | 0 | BPOL | 50.1604 |
QED | 0.378 |
Synth | 4.69 |
Natural Product Likeliness | 2.599 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.298 |
Pgp-sub | 0 |
HIA | 0.022 |
CACO-2 | -4.975 |
MDCK | 0.00000845 |
BBB | 0.064 |
PPB | 0.973202 |
VDSS | 2.841 |
FU | 0.017786 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.442 |
CYP2c19-inh | 0.072 |
CYP2c19-sub | 0.973 |
CYP2c9-inh | 0.086 |
CYP2c9-sub | 0.073 |
CYP2d6-inh | 0.353 |
CYP2d6-sub | 0.137 |
CYP3a4-inh | 0.307 |
CYP3a4-sub | 0.91 |
CL | 15.186 |
T12 | 0.01 |
hERG | 0.544 |
Ames | 0.001 |
ROA | 0.078 |
SkinSen | 0.895 |
Carcinogencity | 0.033 |
EI | 0.491 |
Respiratory | 0.342 |
NR-Aromatase | 0.432 |
Antiviral | No |
Prediction | 0.636794 |