Chemoinformaics analysis of LUCIDENIC-ACID-A
Molecular Weight | 476.61 | nRot | 4 |
Heavy Atom Molecular Weight | 436.29 | nRig | 24 |
Exact Molecular Weight | 476.277 | nRing | 4 |
Solubility: LogS | -3.428 | nHRing | 0 |
Solubility: LogP | 2.198 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 74 | 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 | 40 | 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 | 77.3757 |
nHD | 4 | BPOL | 42.7323 |
QED | 0.569 |
Synth | 5.1 |
Natural Product Likeliness | 2.6 |
NR-PPAR-gamma | 0.454 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.041 |
Pgp-sub | 0.124 |
HIA | 0.04 |
CACO-2 | -5.398 |
MDCK | 0.0000479 |
BBB | 0.662 |
PPB | 0.551955 |
VDSS | 0.394 |
FU | 0.418321 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.127 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.82 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.955 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.187 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.104 |
CL | 8.818 |
T12 | 0.401 |
hERG | 0.003 |
Ames | 0.01 |
ROA | 0.952 |
SkinSen | 0.024 |
Carcinogencity | 0.019 |
EI | 0.016 |
Respiratory | 0.909 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.750416 |