Chemoinformaics analysis of LUCIDENIC-ACID-D
Molecular Weight | 516.631 | nRot | 5 |
Heavy Atom Molecular Weight | 476.311 | nRig | 25 |
Exact Molecular Weight | 516.272 | nRing | 4 |
Solubility: LogS | -4.542 | nHRing | 0 |
Solubility: LogP | 2.819 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 81.5177 |
nHD | 2 | BPOL | 46.2043 |
QED | 0.529 |
Synth | 5.037 |
Natural Product Likeliness | 2.96 |
NR-PPAR-gamma | 0.875 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.906 |
Pgp-sub | 0.005 |
HIA | 0.038 |
CACO-2 | -5.379 |
MDCK | 0.0000276 |
BBB | 0.741 |
PPB | 0.817476 |
VDSS | 0.274 |
FU | 0.176743 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.219 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.824 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.924 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.099 |
CYP3a4-inh | 0.04 |
CYP3a4-sub | 0.324 |
CL | 5.833 |
T12 | 0.47 |
hERG | 0.001 |
Ames | 0.043 |
ROA | 0.119 |
SkinSen | 0.038 |
Carcinogencity | 0.033 |
EI | 0.024 |
Respiratory | 0.785 |
NR-Aromatase | 0.753 |
Antiviral | Yes |
Prediction | 0.821314 |