Chemoinformaics analysis of 1-Alpha-Methoxy-1,2-Dihydroepoxyazadiradione
Molecular Weight | 498.616 | nRot | 3 |
Heavy Atom Molecular Weight | 460.312 | nRig | 30 |
Exact Molecular Weight | 498.262 | nRing | 6 |
Solubility: LogS | -3.934 | nHRing | 2 |
Solubility: LogP | 3.203 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 7 | No. of Arom Bond | 5 |
nHA | 7 | APOL | 79.3821 |
nHD | 0 | BPOL | 47.6699 |
QED | 0.448 |
Synth | 5.792 |
Natural Product Likeliness | 3.156 |
NR-PPAR-gamma | 0.939 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.988 |
Pgp-sub | 0.003 |
HIA | 0.026 |
CACO-2 | -5.186 |
MDCK | 0.000031 |
BBB | 0.899 |
PPB | 0.802246 |
VDSS | 1.991 |
FU | 0.2979 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.163 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.918 |
CYP2c9-inh | 0.194 |
CYP2c9-sub | 0.037 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.347 |
CYP3a4-inh | 0.252 |
CYP3a4-sub | 0.754 |
CL | 12.894 |
T12 | 0.051 |
hERG | 0.005 |
Ames | 0.022 |
ROA | 0.994 |
SkinSen | 0.047 |
Carcinogencity | 0.066 |
EI | 0.163 |
Respiratory | 0.987 |
NR-Aromatase | 0.82 |
Antiviral | Yes |
Prediction | 0.822618 |