Chemoinformaics analysis of ALPHA-LIPOIC-ACID
Molecular Weight | 146.098 | nRot | 4 |
Heavy Atom Molecular Weight | 140.05 | nRig | 3 |
Exact Molecular Weight | 146.022 | nRing | 0 |
Solubility: LogS | -0.291 | nHRing | 0 |
Solubility: LogP | -0.74 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 16.3608 |
nHD | 2 | BPOL | 8.62324 |
QED | 0.522 |
Synth | 2.09 |
Natural Product Likeliness | 0.844 |
NR-PPAR-gamma | 0.078 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.663 |
CACO-2 | -5.902 |
MDCK | 0.00086496 |
BBB | 0.135 |
PPB | 0.304225 |
VDSS | 0.323 |
FU | 0.543797 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.037 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.038 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.614 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.122 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.009 |
CL | 2.952 |
T12 | 0.891 |
hERG | 0.015 |
Ames | 0.032 |
ROA | 0.007 |
SkinSen | 0.287 |
Carcinogencity | 0.016 |
EI | 0.982 |
Respiratory | 0.039 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.917983 |