Chemoinformaics analysis of SWIETEMAHONIN B
Molecular Weight | 600.661 | nRot | 6 |
Heavy Atom Molecular Weight | 560.341 | nRig | 32 |
Exact Molecular Weight | 600.257 | nRing | 6 |
Solubility: LogS | -4.65 | nHRing | 3 |
Solubility: LogP | 3.243 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 32 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 11 | No. of Arom Bond | 5 |
nHA | 11 | APOL | 88.9337 |
nHD | 0 | BPOL | 54.8843 |
QED | 0.267 |
Synth | 6.71 |
Natural Product Likeliness | 2.827 |
NR-PPAR-gamma | 0.63 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.014 |
HIA | 0.046 |
CACO-2 | -5.207 |
MDCK | 0.0000718 |
BBB | 0.796 |
PPB | 0.791733 |
VDSS | 1.971 |
FU | 0.198478 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.099 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.355 |
CYP2c9-inh | 0.172 |
CYP2c9-sub | 0.032 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.599 |
CYP3a4-sub | 0.587 |
CL | 14.446 |
T12 | 0.034 |
hERG | 0.036 |
Ames | 0.016 |
ROA | 0.988 |
SkinSen | 0.015 |
Carcinogencity | 0.048 |
EI | 0.02 |
Respiratory | 0.979 |
NR-Aromatase | 0.036 |
Antiviral | Yes |
Prediction | 0.812402 |