Chemoinformaics analysis of Aknadinine
Molecular Weight | 359.422 | nRot | 3 |
Heavy Atom Molecular Weight | 334.222 | nRig | 21 |
Exact Molecular Weight | 359.173 | nRing | 4 |
Solubility: LogS | -3.076 | nHRing | 1 |
Solubility: LogP | 1.851 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 55.1798 |
nHD | 1 | BPOL | 32.8662 |
QED | 0.892 |
Synth | 4.138 |
Natural Product Likeliness | 2.366 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.046 |
HIA | 0.007 |
CACO-2 | -4.826 |
MDCK | 0.0000195 |
BBB | 0.997 |
PPB | 0.749236 |
VDSS | 1.666 |
FU | 0.273736 |
CYP1A2-inh | 0.075 |
CYP1A2-sub | 0.922 |
CYP2c19-inh | 0.446 |
CYP2c19-sub | 0.94 |
CYP2c9-inh | 0.147 |
CYP2c9-sub | 0.504 |
CYP2d6-inh | 0.567 |
CYP2d6-sub | 0.855 |
CYP3a4-inh | 0.778 |
CYP3a4-sub | 0.941 |
CL | 11.472 |
T12 | 0.489 |
hERG | 0.021 |
Ames | 0.035 |
ROA | 0.508 |
SkinSen | 0.016 |
Carcinogencity | 0.504 |
EI | 0.017 |
Respiratory | 0.925 |
NR-Aromatase | 0.755 |
Antiviral | No |
Prediction | 0.573895 |