Chemoinformaics analysis of 1BETA-ACETOXYFURANO-3-EUDESMENE
Molecular Weight | 276.376 | nRot | 1 |
Heavy Atom Molecular Weight | 252.184 | nRig | 16 |
Exact Molecular Weight | 276.173 | nRing | 3 |
Solubility: LogS | -3.951 | nHRing | 1 |
Solubility: LogP | 3.486 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 46.799 |
nHD | 0 | BPOL | 28.417 |
QED | 0.542 |
Synth | 4.682 |
Natural Product Likeliness | 3.006 |
NR-PPAR-gamma | 0.026 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.007 |
HIA | 0.012 |
CACO-2 | -4.525 |
MDCK | 0.0000118 |
BBB | 0.974 |
PPB | 0.749043 |
VDSS | 1.521 |
FU | 0.301973 |
CYP1A2-inh | 0.044 |
CYP1A2-sub | 0.093 |
CYP2c19-inh | 0.069 |
CYP2c19-sub | 0.811 |
CYP2c9-inh | 0.09 |
CYP2c9-sub | 0.24 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.504 |
CYP3a4-inh | 0.601 |
CYP3a4-sub | 0.508 |
CL | 6.429 |
T12 | 0.207 |
hERG | 0.033 |
Ames | 0.051 |
ROA | 0.07 |
SkinSen | 0.184 |
Carcinogencity | 0.951 |
EI | 0.04 |
Respiratory | 0.617 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.643578 |