Chemoinformaics analysis of 4,6,19,21-TETRAOXA-13-AZAHEXACYCLO[10.10.1.02,10.03,7.016,23.018,22]TRICOSA-1(23),2(10),3(7),8,12,14,16,18(22)-OCTAEN-11-ONE
Molecular Weight | 319.272 | nRot | 0 |
Heavy Atom Molecular Weight | 310.2 | nRig | 20 |
Exact Molecular Weight | 319.048 | nRing | 6 |
Solubility: LogS | -1.867 | nHRing | 3 |
Solubility: LogP | 0.666 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 41.1711 |
nHD | 0 | BPOL | 17.9809 |
QED | 0.462 |
Synth | 5.043 |
Natural Product Likeliness | 2.65 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0.012 |
HIA | 0.66 |
CACO-2 | -5.263 |
MDCK | 0.000250897 |
BBB | 0.797 |
PPB | 0.223938 |
VDSS | 0.86 |
FU | 0.802801 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.094 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.541 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.083 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.21 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.384 |
CL | 4.012 |
T12 | 0.415 |
hERG | 0.014 |
Ames | 0.018 |
ROA | 0.406 |
SkinSen | 0.06 |
Carcinogencity | 0.955 |
EI | 0.009 |
Respiratory | 0.906 |
NR-Aromatase | 0.027 |
Antiviral | Yes |
Prediction | 0.67045 |