Chemoinformaics analysis of Aglaiol
Molecular Weight | 442.728 | nRot | 4 |
Heavy Atom Molecular Weight | 392.328 | nRig | 24 |
Exact Molecular Weight | 442.381 | nRing | 5 |
Solubility: LogS | -5.858 | nHRing | 1 |
Solubility: LogP | 6.514 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 85.0436 |
nHD | 1 | BPOL | 51.8964 |
QED | 0.36 |
Synth | 4.805 |
Natural Product Likeliness | 2.998 |
NR-PPAR-gamma | 0.077 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.43 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.959 |
MDCK | 0.000018 |
BBB | 0.045 |
PPB | 0.927808 |
VDSS | 1.231 |
FU | 0.0227199 |
CYP1A2-inh | 0.034 |
CYP1A2-sub | 0.508 |
CYP2c19-inh | 0.083 |
CYP2c19-sub | 0.943 |
CYP2c9-inh | 0.148 |
CYP2c9-sub | 0.39 |
CYP2d6-inh | 0.042 |
CYP2d6-sub | 0.881 |
CYP3a4-inh | 0.288 |
CYP3a4-sub | 0.477 |
CL | 4.777 |
T12 | 0.048 |
hERG | 0.193 |
Ames | 0.004 |
ROA | 0.514 |
SkinSen | 0.714 |
Carcinogencity | 0.016 |
EI | 0.226 |
Respiratory | 0.974 |
NR-Aromatase | 0.045 |
Antiviral | No |
Prediction | 0.679489 |