Chemoinformaics analysis of Alpinigenine
Molecular Weight | 401.459 | nRot | 4 |
Heavy Atom Molecular Weight | 374.243 | nRig | 22 |
Exact Molecular Weight | 401.184 | nRing | 4 |
Solubility: LogS | -2.094 | nHRing | 2 |
Solubility: LogP | 1.628 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 60.6554 |
nHD | 1 | BPOL | 37.4766 |
QED | 0.845 |
Synth | 3.639 |
Natural Product Likeliness | 1.367 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.947 |
Pgp-sub | 0.98 |
HIA | 0.004 |
CACO-2 | -4.93 |
MDCK | 0.0000333 |
BBB | 0.991 |
PPB | 0.653589 |
VDSS | 2.036 |
FU | 0.231238 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.957 |
CYP2c19-inh | 0.091 |
CYP2c19-sub | 0.958 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.713 |
CYP2d6-inh | 0.106 |
CYP2d6-sub | 0.904 |
CYP3a4-inh | 0.08 |
CYP3a4-sub | 0.931 |
CL | 5.455 |
T12 | 0.454 |
hERG | 0.514 |
Ames | 0.544 |
ROA | 0.905 |
SkinSen | 0.107 |
Carcinogencity | 0.11 |
EI | 0.01 |
Respiratory | 0.915 |
NR-Aromatase | 0.3 |
Antiviral | Yes |
Prediction | 0.6123 |