Chemoinformaics analysis of LUCIDENIC-ACID-M
Molecular Weight | 462.627 | nRot | 4 |
Heavy Atom Molecular Weight | 420.291 | nRig | 23 |
Exact Molecular Weight | 462.298 | nRing | 4 |
Solubility: LogS | -4.408 | nHRing | 0 |
Solubility: LogP | 2.694 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 77.9073 |
nHD | 4 | BPOL | 43.8707 |
QED | 0.585 |
Synth | 4.949 |
Natural Product Likeliness | 2.7 |
NR-PPAR-gamma | 0.919 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.109 |
Pgp-sub | 0.052 |
HIA | 0.074 |
CACO-2 | -5.286 |
MDCK | 0.000031 |
BBB | 0.656 |
PPB | 0.516344 |
VDSS | 0.371 |
FU | 0.368583 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.188 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.798 |
CYP2c9-inh | 0.05 |
CYP2c9-sub | 0.948 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.283 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.125 |
CL | 18.58 |
T12 | 0.309 |
hERG | 0.007 |
Ames | 0.01 |
ROA | 0.766 |
SkinSen | 0.033 |
Carcinogencity | 0.016 |
EI | 0.008 |
Respiratory | 0.325 |
NR-Aromatase | 0.031 |
Antiviral | Yes |
Prediction | 0.802737 |