Chemoinformaics analysis of Lucidumoside B
Molecular Weight | 542.534 | nRot | 10 |
Heavy Atom Molecular Weight | 508.262 | nRig | 20 |
Exact Molecular Weight | 542.2 | nRing | 3 |
Solubility: LogS | -2.069 | nHRing | 2 |
Solubility: LogP | 0.997 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 13 | No. of Arom Bond | 6 |
nHA | 13 | APOL | 74.847 |
nHD | 6 | BPOL | 44.525 |
QED | 0.162 |
Synth | 4.653 |
Natural Product Likeliness | 1.872 |
NR-PPAR-gamma | 0.01 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.795 |
HIA | 0.951 |
CACO-2 | -6.028 |
MDCK | 0.0000866 |
BBB | 0.291 |
PPB | 0.582282 |
VDSS | 0.366 |
FU | 0.328922 |
CYP1A2-inh | 0.049 |
CYP1A2-sub | 0.091 |
CYP2c19-inh | 0.051 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.064 |
CYP2c9-sub | 0.22 |
CYP2d6-inh | 0.097 |
CYP2d6-sub | 0.108 |
CYP3a4-inh | 0.162 |
CYP3a4-sub | 0.184 |
CL | 4.153 |
T12 | 0.951 |
hERG | 0.051 |
Ames | 0.178 |
ROA | 0.017 |
SkinSen | 0.234 |
Carcinogencity | 0.753 |
EI | 0.024 |
Respiratory | 0.329 |
NR-Aromatase | 0.028 |
Antiviral | Yes |
Prediction | 0.776396 |