Chemoinformaics analysis of LUCIDENIC-ACID-G
Molecular Weight | 474.594 | nRot | 5 |
Heavy Atom Molecular Weight | 436.29 | nRig | 24 |
Exact Molecular Weight | 474.262 | nRing | 4 |
Solubility: LogS | -4.245 | nHRing | 0 |
Solubility: LogP | 1.77 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 38 | 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 | 7 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 76.0421 |
nHD | 3 | BPOL | 41.5939 |
QED | 0.558 |
Synth | 4.941 |
Natural Product Likeliness | 2.82 |
NR-PPAR-gamma | 0.829 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.763 |
Pgp-sub | 0.006 |
HIA | 0.275 |
CACO-2 | -5.463 |
MDCK | 0.0000203 |
BBB | 0.617 |
PPB | 0.836251 |
VDSS | 0.294 |
FU | 0.106104 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.647 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.834 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.708 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.1 |
CYP3a4-inh | 0.045 |
CYP3a4-sub | 0.361 |
CL | 9.394 |
T12 | 0.76 |
hERG | 0.001 |
Ames | 0.023 |
ROA | 0.086 |
SkinSen | 0.025 |
Carcinogencity | 0.053 |
EI | 0.01 |
Respiratory | 0.548 |
NR-Aromatase | 0.796 |
Antiviral | Yes |
Prediction | 0.759934 |