Chemoinformaics analysis of Sesebrin
Molecular Weight | 344.407 | nRot | 6 |
Heavy Atom Molecular Weight | 320.215 | nRig | 16 |
Exact Molecular Weight | 344.162 | nRing | 3 |
Solubility: LogS | -4.982 | nHRing | 2 |
Solubility: LogP | 4.542 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 53.413 |
nHD | 0 | BPOL | 31.889 |
QED | 0.452 |
Synth | 3.391 |
Natural Product Likeliness | 1.915 |
NR-PPAR-gamma | 0.018 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.66 |
Pgp-sub | 0.008 |
HIA | 0.01 |
CACO-2 | -4.682 |
MDCK | 0.0000192 |
BBB | 0.019 |
PPB | 0.800697 |
VDSS | 1.505 |
FU | 0.105679 |
CYP1A2-inh | 0.773 |
CYP1A2-sub | 0.9 |
CYP2c19-inh | 0.576 |
CYP2c19-sub | 0.577 |
CYP2c9-inh | 0.556 |
CYP2c9-sub | 0.775 |
CYP2d6-inh | 0.338 |
CYP2d6-sub | 0.823 |
CYP3a4-inh | 0.258 |
CYP3a4-sub | 0.441 |
CL | 13.042 |
T12 | 0.203 |
hERG | 0.026 |
Ames | 0.224 |
ROA | 0.061 |
SkinSen | 0.178 |
Carcinogencity | 0.576 |
EI | 0.027 |
Respiratory | 0.905 |
NR-Aromatase | 0.843 |
Antiviral | No |
Prediction | 0.569358 |