Chemoinformaics analysis of Aloenin
Molecular Weight | 410.375 | nRot | 5 |
Heavy Atom Molecular Weight | 388.199 | nRig | 19 |
Exact Molecular Weight | 410.121 | nRing | 3 |
Solubility: LogS | -2.147 | nHRing | 2 |
Solubility: LogP | -0.315 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 54.4194 |
nHD | 5 | BPOL | 29.8826 |
QED | 0.435 |
Synth | 4.027 |
Natural Product Likeliness | 1.969 |
NR-PPAR-gamma | 0.087 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.984 |
HIA | 0.869 |
CACO-2 | -5.654 |
MDCK | 0.000162507 |
BBB | 0.561 |
PPB | 0.704947 |
VDSS | 0.836 |
FU | 0.239514 |
CYP1A2-inh | 0.058 |
CYP1A2-sub | 0.216 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.106 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.463 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.353 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.07 |
CL | 5.474 |
T12 | 0.489 |
hERG | 0.069 |
Ames | 0.12 |
ROA | 0.035 |
SkinSen | 0.021 |
Carcinogencity | 0.042 |
EI | 0.014 |
Respiratory | 0.032 |
NR-Aromatase | 0.293 |
Antiviral | Yes |
Prediction | 0.661678 |