Chemoinformaics analysis of 5,7-DIOXA-12-AZONIAPENTACYCLO[10.6.1.02,10.04,8.015,19]NONADECA-1(18),2,4(8),9,11,15(19),16-HEPTAEN-17-OL
Molecular Weight | 266.276 | nRot | 0 |
Heavy Atom Molecular Weight | 254.18 | nRig | 19 |
Exact Molecular Weight | 266.081 | nRing | 5 |
Solubility: LogS | -3.065 | nHRing | 3 |
Solubility: LogP | 1.612 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 3 | No. of Arom Bond | 16 |
nHA | 3 | APOL | 38.2275 |
nHD | 1 | BPOL | 17.2205 |
QED | 0.601 |
Synth | 6.738 |
Natural Product Likeliness | 2.826 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.035 |
Pgp-sub | 0.002 |
HIA | 0.171 |
CACO-2 | -5.019 |
MDCK | 0.0000586 |
BBB | 0.981 |
PPB | 0.46951 |
VDSS | 1.134 |
FU | 0.519544 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.869 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.862 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.082 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.182 |
CYP3a4-inh | 0.118 |
CYP3a4-sub | 0.513 |
CL | 11.674 |
T12 | 0.115 |
hERG | 0.049 |
Ames | 0.046 |
ROA | 0.923 |
SkinSen | 0.13 |
Carcinogencity | 0.036 |
EI | 0.008 |
Respiratory | 0.469 |
NR-Aromatase | 0.882 |
Antiviral | Yes |
Prediction | 0.68467 |