Chemoinformaics analysis of Alpha-Lumicolchicine
Molecular Weight | 798.886 | nRot | 10 |
Heavy Atom Molecular Weight | 748.486 | nRig | 46 |
Exact Molecular Weight | 798.336 | nRing | 9 |
Solubility: LogS | -3.741 | nHRing | 0 |
Solubility: LogP | 1.877 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 7 |
Atoms Count | 108 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 44 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 12 | APOL | 118.644 |
nHD | 2 | BPOL | 68.6603 |
QED | 0.371 |
Synth | 6.047 |
Natural Product Likeliness | 0.403 |
NR-PPAR-gamma | 0.012 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.002 |
HIA | 0.081 |
CACO-2 | -5.023 |
MDCK | 0.000063 |
BBB | 0.025 |
PPB | 0.747945 |
VDSS | 0.691 |
FU | 0.054479 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.946 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.971 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.08 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.214 |
CYP3a4-inh | 0.815 |
CYP3a4-sub | 0.959 |
CL | 8.475 |
T12 | 0.039 |
hERG | 0.051 |
Ames | 0.027 |
ROA | 1 |
SkinSen | 0.005 |
Carcinogencity | 0.011 |
EI | 0.007 |
Respiratory | 0.302 |
NR-Aromatase | 0.824 |
Antiviral | Yes |
Prediction | 0.923213 |