Chemoinformaics analysis of axillarin
Molecular Weight | 346.291 | nRot | 3 |
Heavy Atom Molecular Weight | 332.179 | nRig | 18 |
Exact Molecular Weight | 346.069 | nRing | 3 |
Solubility: LogS | -3.698 | nHRing | 1 |
Solubility: LogP | 2.38 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 8 | No. of Arom Bond | 17 |
nHA | 8 | APOL | 44.1411 |
nHD | 4 | BPOL | 20.1209 |
QED | 0.532 |
Synth | 2.623 |
Natural Product Likeliness | 1.573 |
NR-PPAR-gamma | 0.959 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.929 |
Pgp-sub | 0.002 |
HIA | 0.048 |
CACO-2 | -5.092 |
MDCK | 0.000011 |
BBB | 0.004 |
PPB | 0.931673 |
VDSS | 0.632 |
FU | 0.153623 |
CYP1A2-inh | 0.898 |
CYP1A2-sub | 0.922 |
CYP2c19-inh | 0.058 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.658 |
CYP2c9-sub | 0.703 |
CYP2d6-inh | 0.231 |
CYP2d6-sub | 0.222 |
CYP3a4-inh | 0.258 |
CYP3a4-sub | 0.112 |
CL | 6.713 |
T12 | 0.91 |
hERG | 0.074 |
Ames | 0.633 |
ROA | 0.138 |
SkinSen | 0.849 |
Carcinogencity | 0.041 |
EI | 0.922 |
Respiratory | 0.107 |
NR-Aromatase | 0.876 |
Antiviral | Yes |
Prediction | 0.85778 |