Chemoinformaics analysis of Aloenin B
Molecular Weight | 718.661 | nRot | 11 |
Heavy Atom Molecular Weight | 680.357 | nRig | 33 |
Exact Molecular Weight | 718.211 | nRing | 5 |
Solubility: LogS | -2.533 | nHRing | 3 |
Solubility: LogP | 0.156 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 89 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 2 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 34 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 17 | No. of Arom Bond | 18 |
nHA | 17 | APOL | 95.7521 |
nHD | 8 | BPOL | 52.0099 |
QED | 0.087 |
Synth | 4.997 |
Natural Product Likeliness | 1.54 |
NR-PPAR-gamma | 0.885 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.996 |
HIA | 0.984 |
CACO-2 | -6.287 |
MDCK | 0.000105406 |
BBB | 0.361 |
PPB | 0.731692 |
VDSS | 0.502 |
FU | 0.105196 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.032 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.385 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.23 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.047 |
CL | 1.642 |
T12 | 0.257 |
hERG | 0.156 |
Ames | 0.067 |
ROA | 0.03 |
SkinSen | 0.018 |
Carcinogencity | 0.108 |
EI | 0.005 |
Respiratory | 0.009 |
NR-Aromatase | 0.839 |
Antiviral | Yes |
Prediction | 0.790101 |