Chemoinformaics analysis of SWIETENIN B
Molecular Weight | 542.625 | nRot | 5 |
Heavy Atom Molecular Weight | 504.321 | nRig | 29 |
Exact Molecular Weight | 542.252 | nRing | 5 |
Solubility: LogS | -3.987 | nHRing | 2 |
Solubility: LogP | 3.267 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 9 | No. of Arom Bond | 5 |
nHA | 9 | APOL | 82.6561 |
nHD | 1 | BPOL | 48.5379 |
QED | 0.42 |
Synth | 6.131 |
Natural Product Likeliness | 2.015 |
NR-PPAR-gamma | 0.893 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.345 |
HIA | 0.036 |
CACO-2 | -5.015 |
MDCK | 0.0000299 |
BBB | 0.13 |
PPB | 0.927765 |
VDSS | 3.384 |
FU | 0.0561889 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.125 |
CYP2c19-inh | 0.044 |
CYP2c19-sub | 0.159 |
CYP2c9-inh | 0.373 |
CYP2c9-sub | 0.05 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.11 |
CYP3a4-inh | 0.436 |
CYP3a4-sub | 0.505 |
CL | 9.549 |
T12 | 0.073 |
hERG | 0.153 |
Ames | 0.029 |
ROA | 0.98 |
SkinSen | 0.075 |
Carcinogencity | 0.067 |
EI | 0.006 |
Respiratory | 0.965 |
NR-Aromatase | 0.46 |
Antiviral | Yes |
Prediction | 0.808958 |