Chemoinformaics analysis of LYOFOLIGENIC ACID
Molecular Weight | 490.725 | nRot | 6 |
Heavy Atom Molecular Weight | 440.325 | nRig | 22 |
Exact Molecular Weight | 490.366 | nRing | 4 |
Solubility: LogS | -4.001 | nHRing | 0 |
Solubility: LogP | 4.143 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 87.4497 |
nHD | 4 | BPOL | 51.0284 |
QED | 0.358 |
Synth | 5.108 |
Natural Product Likeliness | 2.817 |
NR-PPAR-gamma | 0.266 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.025 |
Pgp-sub | 0.004 |
HIA | 0.024 |
CACO-2 | -5.205 |
MDCK | 0.0000187 |
BBB | 0.656 |
PPB | 0.960545 |
VDSS | 0.875 |
FU | 0.0169603 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.39 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.915 |
CYP2c9-inh | 0.125 |
CYP2c9-sub | 0.918 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.596 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.183 |
CL | 4.911 |
T12 | 0.046 |
hERG | 0.008 |
Ames | 0.016 |
ROA | 0.038 |
SkinSen | 0.033 |
Carcinogencity | 0.041 |
EI | 0.008 |
Respiratory | 0.245 |
NR-Aromatase | 0.056 |
Antiviral | Yes |
Prediction | 0.631548 |