Chemoinformaics analysis of Aguerin A
Molecular Weight | 332.396 | nRot | 2 |
Heavy Atom Molecular Weight | 308.204 | nRig | 20 |
Exact Molecular Weight | 332.162 | nRing | 3 |
Solubility: LogS | -2.726 | nHRing | 1 |
Solubility: LogP | 1.666 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 51.743 |
nHD | 1 | BPOL | 29.285 |
QED | 0.477 |
Synth | 4.772 |
Natural Product Likeliness | 3.253 |
NR-PPAR-gamma | 0.349 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.044 |
CACO-2 | -4.819 |
MDCK | 0.000102373 |
BBB | 0.877 |
PPB | 0.651128 |
VDSS | 0.983 |
FU | 0.479419 |
CYP1A2-inh | 0.049 |
CYP1A2-sub | 0.087 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.464 |
CYP2c9-inh | 0.039 |
CYP2c9-sub | 0.064 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.108 |
CYP3a4-inh | 0.139 |
CYP3a4-sub | 0.2 |
CL | 11.972 |
T12 | 0.069 |
hERG | 0.051 |
Ames | 0.01 |
ROA | 0.952 |
SkinSen | 0.09 |
Carcinogencity | 0.445 |
EI | 0.021 |
Respiratory | 0.977 |
NR-Aromatase | 0.058 |
Antiviral | Yes |
Prediction | 0.711479 |