Chemoinformaics analysis of Otobanone
Molecular Weight | 338.359 | nRot | 1 |
Heavy Atom Molecular Weight | 320.215 | nRig | 26 |
Exact Molecular Weight | 338.115 | nRing | 5 |
Solubility: LogS | -6.519 | nHRing | 2 |
Solubility: LogP | 4.506 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 49.4123 |
nHD | 0 | BPOL | 25.8697 |
QED | 0.793 |
Synth | 3.698 |
Natural Product Likeliness | 1.309 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.108 |
Pgp-sub | 0 |
HIA | 0.001 |
CACO-2 | -4.863 |
MDCK | 0.0000377 |
BBB | 0.055 |
PPB | 0.991963 |
VDSS | 0.986 |
FU | 0.0126528 |
CYP1A2-inh | 0.887 |
CYP1A2-sub | 0.553 |
CYP2c19-inh | 0.979 |
CYP2c19-sub | 0.67 |
CYP2c9-inh | 0.93 |
CYP2c9-sub | 0.865 |
CYP2d6-inh | 0.964 |
CYP2d6-sub | 0.896 |
CYP3a4-inh | 0.97 |
CYP3a4-sub | 0.735 |
CL | 16.729 |
T12 | 0.07 |
hERG | 0.023 |
Ames | 0.468 |
ROA | 0.156 |
SkinSen | 0.042 |
Carcinogencity | 0.898 |
EI | 0.068 |
Respiratory | 0.867 |
NR-Aromatase | 0.173 |
Antiviral | Yes |
Prediction | 0.739542 |