Chemoinformaics analysis of Aleurinin C
Molecular Weight | 856.607 | nRot | 3 |
Heavy Atom Molecular Weight | 828.383 | nRig | 53 |
Exact Molecular Weight | 856.097 | nRing | 8 |
Solubility: LogS | -2.05 | nHRing | 4 |
Solubility: LogP | 0.92 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 89 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 61 | No. of Aromatic Carbocycles | 3 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 37 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 24 | No. of Arom Bond | 18 |
nHA | 24 | APOL | 99.7082 |
nHD | 11 | BPOL | 45.4498 |
QED | 0.059 |
Synth | 7.916 |
Natural Product Likeliness | 1.455 |
NR-PPAR-gamma | 0.022 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.245 |
Pgp-sub | 0.853 |
HIA | 0.997 |
CACO-2 | -6.859 |
MDCK | 0.00000937 |
BBB | 0.003 |
PPB | 0.839402 |
VDSS | 0.596 |
FU | 0.286738 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.028 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.305 |
CYP2c9-sub | 0.021 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.072 |
CYP3a4-inh | 0.067 |
CYP3a4-sub | 0.166 |
CL | 2.053 |
T12 | 0.793 |
hERG | 0.035 |
Ames | 0.689 |
ROA | 0.007 |
SkinSen | 0.397 |
Carcinogencity | 0.035 |
EI | 0.066 |
Respiratory | 0.015 |
NR-Aromatase | 0.619 |
Antiviral | Yes |
Prediction | 0.791827 |