Chemoinformaics analysis of Alkaloid A
Molecular Weight | 335.4 | nRot | 6 |
Heavy Atom Molecular Weight | 310.2 | nRig | 13 |
Exact Molecular Weight | 335.173 | nRing | 2 |
Solubility: LogS | -1.601 | nHRing | 2 |
Solubility: LogP | 1.48 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
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 | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 51.8398 |
nHD | 1 | BPOL | 31.9982 |
QED | 0.449 |
Synth | 4.166 |
Natural Product Likeliness | 2.467 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.047 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.538 |
MDCK | 0.0000346 |
BBB | 0.61 |
PPB | 0.354048 |
VDSS | 1.306 |
FU | 0.576112 |
CYP1A2-inh | 0.145 |
CYP1A2-sub | 0.123 |
CYP2c19-inh | 0.13 |
CYP2c19-sub | 0.456 |
CYP2c9-inh | 0.045 |
CYP2c9-sub | 0.109 |
CYP2d6-inh | 0.777 |
CYP2d6-sub | 0.295 |
CYP3a4-inh | 0.246 |
CYP3a4-sub | 0.377 |
CL | 9.484 |
T12 | 0.874 |
hERG | 0.017 |
Ames | 0.323 |
ROA | 0.964 |
SkinSen | 0.466 |
Carcinogencity | 0.897 |
EI | 0.065 |
Respiratory | 0.913 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.866858 |