Chemoinformaics analysis of ALEPROLIC-ACID
Molecular Weight | 112.128 | nRot | 1 |
Heavy Atom Molecular Weight | 104.064 | nRig | 6 |
Exact Molecular Weight | 112.052 | nRing | 1 |
Solubility: LogS | -1.156 | nHRing | 0 |
Solubility: LogP | 1.108 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 16.9583 |
nHD | 1 | BPOL | 8.89366 |
QED | 0.553 |
Synth | 2.577 |
Natural Product Likeliness | 1.057 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.004 |
HIA | 0.018 |
CACO-2 | -4.747 |
MDCK | 0.0000247 |
BBB | 0.474 |
PPB | 0.475822 |
VDSS | 0.336 |
FU | 0.599801 |
CYP1A2-inh | 0.048 |
CYP1A2-sub | 0.183 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.083 |
CYP2c9-sub | 0.338 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.27 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.073 |
CL | 2.657 |
T12 | 0.851 |
hERG | 0.012 |
Ames | 0.017 |
ROA | 0.105 |
SkinSen | 0.94 |
Carcinogencity | 0.168 |
EI | 0.993 |
Respiratory | 0.431 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.943861 |