Chemoinformaics analysis of lapathoside A
Molecular Weight | 986.929 | nRot | 19 |
Heavy Atom Molecular Weight | 936.529 | nRig | 43 |
Exact Molecular Weight | 986.284 | nRing | 6 |
Solubility: LogS | -3.52 | nHRing | 2 |
Solubility: LogP | 4.212 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 121 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 71 | No. of Aromatic Carbocycles | 4 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 50 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 21 | No. of Arom Bond | 24 |
nHA | 21 | APOL | 133.682 |
nHD | 8 | BPOL | 69.2563 |
QED | 0.038 |
Synth | 5.495 |
Natural Product Likeliness | 0.977 |
NR-PPAR-gamma | 0.993 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.033 |
Pgp-sub | 0.993 |
HIA | 0.987 |
CACO-2 | -6.424 |
MDCK | 0.000043 |
BBB | 0.016 |
PPB | 1.0437 |
VDSS | 0.216 |
FU | 0.018809 |
CYP1A2-inh | 0.081 |
CYP1A2-sub | 0.041 |
CYP2c19-inh | 0.48 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.798 |
CYP2c9-sub | 0.947 |
CYP2d6-inh | 0.53 |
CYP2d6-sub | 0.654 |
CYP3a4-inh | 0.718 |
CYP3a4-sub | 0.35 |
CL | 5.317 |
T12 | 0.94 |
hERG | 0.166 |
Ames | 0.432 |
ROA | 0.078 |
SkinSen | 0.989 |
Carcinogencity | 0.133 |
EI | 0.05 |
Respiratory | 0.009 |
NR-Aromatase | 0.805 |
Antiviral | Yes |
Prediction | 0.870367 |