Chemoinformaics analysis of LAUDANINE
Molecular Weight | 343.423 | nRot | 5 |
Heavy Atom Molecular Weight | 318.223 | nRig | 17 |
Exact Molecular Weight | 343.178 | nRing | 3 |
Solubility: LogS | -2.323 | nHRing | 1 |
Solubility: LogP | 2.357 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 54.3778 |
nHD | 1 | BPOL | 31.9982 |
QED | 0.904 |
Synth | 2.692 |
Natural Product Likeliness | 0.913 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.513 |
Pgp-sub | 0.7 |
HIA | 0.004 |
CACO-2 | -4.625 |
MDCK | 0.0000191 |
BBB | 0.985 |
PPB | 0.745855 |
VDSS | 1.79 |
FU | 0.142248 |
CYP1A2-inh | 0.152 |
CYP1A2-sub | 0.965 |
CYP2c19-inh | 0.139 |
CYP2c19-sub | 0.949 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.674 |
CYP2d6-inh | 0.432 |
CYP2d6-sub | 0.943 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.928 |
CL | 12.546 |
T12 | 0.838 |
hERG | 0.747 |
Ames | 0.121 |
ROA | 0.461 |
SkinSen | 0.565 |
Carcinogencity | 0.055 |
EI | 0.01 |
Respiratory | 0.929 |
NR-Aromatase | 0.042 |
Antiviral | Yes |
Prediction | 0.537595 |