Chemoinformaics analysis of 6alpha-Acetoxy-16-oxoazadirone
Molecular Weight | 508.611 | nRot | 3 |
Heavy Atom Molecular Weight | 472.323 | nRig | 29 |
Exact Molecular Weight | 508.246 | nRing | 5 |
Solubility: LogS | -4.615 | nHRing | 1 |
Solubility: LogP | 3.063 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 7 | No. of Arom Bond | 5 |
nHA | 7 | APOL | 79.7186 |
nHD | 0 | BPOL | 44.7955 |
QED | 0.532 |
Synth | 5.163 |
Natural Product Likeliness | 3.16 |
NR-PPAR-gamma | 0.204 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.001 |
HIA | 0.012 |
CACO-2 | -5.236 |
MDCK | 0.0000377 |
BBB | 0.118 |
PPB | 0.866178 |
VDSS | 2.136 |
FU | 0.143955 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.094 |
CYP2c19-inh | 0.134 |
CYP2c19-sub | 0.667 |
CYP2c9-inh | 0.43 |
CYP2c9-sub | 0.03 |
CYP2d6-inh | 0.289 |
CYP2d6-sub | 0.036 |
CYP3a4-inh | 0.883 |
CYP3a4-sub | 0.783 |
CL | 3.354 |
T12 | 0.431 |
hERG | 0.317 |
Ames | 0.007 |
ROA | 0.954 |
SkinSen | 0.229 |
Carcinogencity | 0.123 |
EI | 0.01 |
Respiratory | 0.98 |
NR-Aromatase | 0.446 |
Antiviral | Yes |
Prediction | 0.831586 |