Chemoinformaics analysis of LUCIDENIC-ACID-K
Molecular Weight | 472.578 | nRot | 4 |
Heavy Atom Molecular Weight | 436.29 | nRig | 26 |
Exact Molecular Weight | 472.246 | nRing | 4 |
Solubility: LogS | -4.26 | nHRing | 0 |
Solubility: LogP | 2.025 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 70 | 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 | 36 | 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 | 74.7085 |
nHD | 2 | BPOL | 40.4555 |
QED | 0.622 |
Synth | 4.983 |
Natural Product Likeliness | 2.241 |
NR-PPAR-gamma | 0.485 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.409 |
Pgp-sub | 0.001 |
HIA | 0.026 |
CACO-2 | -5.428 |
MDCK | 0.0000253 |
BBB | 0.264 |
PPB | 0.782276 |
VDSS | 0.364 |
FU | 0.145667 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.606 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.916 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.978 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.188 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.201 |
CL | 13.67 |
T12 | 0.599 |
hERG | 0 |
Ames | 0.011 |
ROA | 0.689 |
SkinSen | 0.019 |
Carcinogencity | 0.077 |
EI | 0.023 |
Respiratory | 0.434 |
NR-Aromatase | 0.046 |
Antiviral | Yes |
Prediction | 0.776107 |