Chemoinformaics analysis of ALBAFURAN-A
Molecular Weight | 378.468 | nRot | 6 |
Heavy Atom Molecular Weight | 352.26 | nRig | 18 |
Exact Molecular Weight | 378.183 | nRing | 3 |
Solubility: LogS | -2.731 | nHRing | 1 |
Solubility: LogP | 6.877 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 15 |
No. of Oxygen atom | 4 | No. of Arom Bond | 16 |
nHA | 4 | APOL | 60.6246 |
nHD | 3 | BPOL | 27.8194 |
QED | 0.431 |
Synth | 2.941 |
Natural Product Likeliness | 2.001 |
NR-PPAR-gamma | 0.615 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.818 |
Pgp-sub | 0.048 |
HIA | 0.008 |
CACO-2 | -4.914 |
MDCK | 0.0000167 |
BBB | 0.014 |
PPB | 0.982295 |
VDSS | 3.721 |
FU | 0.028962 |
CYP1A2-inh | 0.978 |
CYP1A2-sub | 0.183 |
CYP2c19-inh | 0.966 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.77 |
CYP2c9-sub | 0.971 |
CYP2d6-inh | 0.972 |
CYP2d6-sub | 0.893 |
CYP3a4-inh | 0.756 |
CYP3a4-sub | 0.109 |
CL | 10.785 |
T12 | 0.353 |
hERG | 0.206 |
Ames | 0.013 |
ROA | 0.087 |
SkinSen | 0.927 |
Carcinogencity | 0.105 |
EI | 0.665 |
Respiratory | 0.556 |
NR-Aromatase | 0.899 |
Antiviral | Yes |
Prediction | 0.721296 |