Chemoinformaics analysis of 5,7,19,21-TETRAOXA-13-AZAHEXACYCLO[10.10.1.02,10.04,8.016,23.018,22]TRICOSA-1(23),2,4(8),9,12,14,16,18(22)-OCTAEN-11-ONE
Molecular Weight | 319.272 | nRot | 0 |
Heavy Atom Molecular Weight | 310.2 | nRig | 0 |
Exact Molecular Weight | 319.048 | nRing | 6 |
Solubility: LogS | -8.606 | nHRing | 3 |
Solubility: LogP | 15.376 | 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 | 0.08 |
Synth | 3.453 |
Natural Product Likeliness | 0.263 |
NR-PPAR-gamma | 0.001 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -5.054 |
MDCK | 0.00000241 |
BBB | 0.228 |
PPB | 1.05514 |
VDSS | 4.305 |
FU | 0.00784997 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.098 |
CYP2c19-inh | 0.064 |
CYP2c19-sub | 0.106 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.981 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.002 |
CYP3a4-inh | 0.091 |
CYP3a4-sub | 0.042 |
CL | 5.51 |
T12 | 0.001 |
hERG | 0.135 |
Ames | 0.005 |
ROA | 0.002 |
SkinSen | 0.983 |
Carcinogencity | 0.008 |
EI | 0.887 |
Respiratory | 0.043 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.673626 |