Chemoinformaics analysis of Azatoxin
Molecular Weight | 380.4 | nRot | 3 |
Heavy Atom Molecular Weight | 360.24 | nRig | 26 |
Exact Molecular Weight | 380.137 | nRing | 5 |
Solubility: LogS | -4.697 | nHRing | 3 |
Solubility: LogP | 3.543 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 15 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 54.6159 |
nHD | 2 | BPOL | 28.4201 |
QED | 0.728 |
Synth | 3.307 |
Natural Product Likeliness | 0.211 |
NR-PPAR-gamma | 0.065 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.887 |
Pgp-sub | 0.983 |
HIA | 0.006 |
CACO-2 | -4.91 |
MDCK | 0.0000184 |
BBB | 0.116 |
PPB | 0.973152 |
VDSS | 0.522 |
FU | 0.0461362 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.803 |
CYP2c19-inh | 0.816 |
CYP2c19-sub | 0.787 |
CYP2c9-inh | 0.84 |
CYP2c9-sub | 0.794 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.206 |
CYP3a4-inh | 0.875 |
CYP3a4-sub | 0.921 |
CL | 2.382 |
T12 | 0.644 |
hERG | 0.035 |
Ames | 0.133 |
ROA | 0.095 |
SkinSen | 0.359 |
Carcinogencity | 0.083 |
EI | 0.013 |
Respiratory | 0.966 |
NR-Aromatase | 0.113 |
Antiviral | Yes |
Prediction | 0.81797 |