Chemoinformaics analysis of (5Z)-5-[(Z)-HEX-4-EN-2-YNYLIDENE]FURAN-2-ONE
Molecular Weight | 160.172 | nRot | 0 |
Heavy Atom Molecular Weight | 152.108 | nRig | 1 |
Exact Molecular Weight | 160.052 | nRing | 1 |
Solubility: LogS | -3.2 | nHRing | 1 |
Solubility: LogP | 3.946 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 23.6383 |
nHD | 0 | BPOL | 10.6297 |
QED | 0.485 |
Synth | 1.783 |
Natural Product Likeliness | 0.575 |
NR-PPAR-gamma | 0.957 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.045 |
Pgp-sub | 0.001 |
HIA | 0.011 |
CACO-2 | -5.234 |
MDCK | 0.0000386 |
BBB | 0.833 |
PPB | 0.945629 |
VDSS | 0.408 |
FU | 0.024862 |
CYP1A2-inh | 0.07 |
CYP1A2-sub | 0.174 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.125 |
CYP2c9-sub | 0.979 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.065 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.022 |
CL | 3.279 |
T12 | 0.794 |
hERG | 0.03 |
Ames | 0.005 |
ROA | 0.022 |
SkinSen | 0.854 |
Carcinogencity | 0.112 |
EI | 0.983 |
Respiratory | 0.232 |
NR-Aromatase | 0.086 |
Antiviral | No |
Prediction | 0.903106 |