Chemoinformaics analysis of LAPPAOL-A
Molecular Weight | 536.577 | nRot | 9 |
Heavy Atom Molecular Weight | 504.321 | nRig | 28 |
Exact Molecular Weight | 536.205 | nRing | 5 |
Solubility: LogS | -3.566 | nHRing | 2 |
Solubility: LogP | 3.242 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 3 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 9 | No. of Arom Bond | 18 |
nHA | 9 | APOL | 78.6554 |
nHD | 3 | BPOL | 41.6506 |
QED | 0.349 |
Synth | 4.062 |
Natural Product Likeliness | 1.73 |
NR-PPAR-gamma | 0.752 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.962 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.864 |
MDCK | 0.0000117 |
BBB | 0.036 |
PPB | 0.959433 |
VDSS | 0.639 |
FU | 0.0465851 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.876 |
CYP2c19-inh | 0.394 |
CYP2c19-sub | 0.827 |
CYP2c9-inh | 0.858 |
CYP2c9-sub | 0.809 |
CYP2d6-inh | 0.174 |
CYP2d6-sub | 0.908 |
CYP3a4-inh | 0.872 |
CYP3a4-sub | 0.924 |
CL | 12.039 |
T12 | 0.518 |
hERG | 0.121 |
Ames | 0.073 |
ROA | 0.59 |
SkinSen | 0.758 |
Carcinogencity | 0.087 |
EI | 0.026 |
Respiratory | 0.043 |
NR-Aromatase | 0.65 |
Antiviral | Yes |
Prediction | 0.917005 |