Chemoinformaics analysis of Aleurinin B
Molecular Weight | 547.425 | nRot | 3 |
Heavy Atom Molecular Weight | 526.257 | nRig | 30 |
Exact Molecular Weight | 547.096 | nRing | 4 |
Solubility: LogS | -1.676 | nHRing | 2 |
Solubility: LogP | 0.534 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 14 | No. of Arom Bond | 12 |
nHA | 15 | APOL | 66.4107 |
nHD | 8 | BPOL | 30.3173 |
QED | 0.141 |
Synth | 5.209 |
Natural Product Likeliness | 1.554 |
NR-PPAR-gamma | 0.593 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.019 |
Pgp-sub | 0.022 |
HIA | 0.922 |
CACO-2 | -6.635 |
MDCK | 0.00000621 |
BBB | 0.01 |
PPB | 0.938233 |
VDSS | 0.596 |
FU | 0.10021 |
CYP1A2-inh | 0.067 |
CYP1A2-sub | 0.011 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.037 |
CYP2c9-inh | 0.53 |
CYP2c9-sub | 0.057 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.098 |
CYP3a4-inh | 0.073 |
CYP3a4-sub | 0.02 |
CL | 5.444 |
T12 | 0.951 |
hERG | 0.056 |
Ames | 0.842 |
ROA | 0.003 |
SkinSen | 0.96 |
Carcinogencity | 0.091 |
EI | 0.851 |
Respiratory | 0.028 |
NR-Aromatase | 0.539 |
Antiviral | Yes |
Prediction | 0.741642 |