Chemoinformaics analysis of Lumicolchicine
Molecular Weight | 399.443 | nRot | 5 |
Heavy Atom Molecular Weight | 374.243 | nRig | 21 |
Exact Molecular Weight | 399.168 | nRing | 4 |
Solubility: LogS | -2.608 | nHRing | 0 |
Solubility: LogP | 2.102 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | 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 | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 59.3218 |
nHD | 1 | BPOL | 34.3302 |
QED | 0.83 |
Synth | 4.524 |
Natural Product Likeliness | 0.933 |
NR-PPAR-gamma | 0.838 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.009 |
HIA | 0.02 |
CACO-2 | -4.69 |
MDCK | 0.0000309 |
BBB | 0.552 |
PPB | 0.907692 |
VDSS | 1.229 |
FU | 0.0696949 |
CYP1A2-inh | 0.058 |
CYP1A2-sub | 0.979 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.933 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.442 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.602 |
CYP3a4-inh | 0.099 |
CYP3a4-sub | 0.923 |
CL | 4.74 |
T12 | 0.131 |
hERG | 0.226 |
Ames | 0.085 |
ROA | 0.58 |
SkinSen | 0.193 |
Carcinogencity | 0.03 |
EI | 0.013 |
Respiratory | 0.836 |
NR-Aromatase | 0.825 |
Antiviral | Yes |
Prediction | 0.621583 |