Chemoinformaics analysis of Lucidumoside A
Molecular Weight | 526.535 | nRot | 10 |
Heavy Atom Molecular Weight | 492.263 | nRig | 20 |
Exact Molecular Weight | 526.205 | nRing | 3 |
Solubility: LogS | -2.467 | nHRing | 2 |
Solubility: LogP | 1.381 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | 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 | 12 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 74.045 |
nHD | 5 | BPOL | 44.525 |
QED | 0.252 |
Synth | 4.548 |
Natural Product Likeliness | 1.787 |
NR-PPAR-gamma | 0.004 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.518 |
HIA | 0.93 |
CACO-2 | -5.855 |
MDCK | 0.0000843 |
BBB | 0.22 |
PPB | 0.463264 |
VDSS | 0.325 |
FU | 0.291906 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.096 |
CYP2c19-inh | 0.065 |
CYP2c19-sub | 0.179 |
CYP2c9-inh | 0.087 |
CYP2c9-sub | 0.094 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.077 |
CYP3a4-inh | 0.098 |
CYP3a4-sub | 0.224 |
CL | 3.002 |
T12 | 0.935 |
hERG | 0.113 |
Ames | 0.103 |
ROA | 0.022 |
SkinSen | 0.284 |
Carcinogencity | 0.804 |
EI | 0.02 |
Respiratory | 0.336 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.776217 |