Chemoinformaics analysis of SWERTIAMARIN
Molecular Weight | 374.342 | nRot | 4 |
Heavy Atom Molecular Weight | 352.166 | nRig | 19 |
Exact Molecular Weight | 374.121 | nRing | 3 |
Solubility: LogS | -0.928 | nHRing | 3 |
Solubility: LogP | -1.121 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 16 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 49.4094 |
nHD | 5 | BPOL | 29.8826 |
QED | 0.264 |
Synth | 5.01 |
Natural Product Likeliness | 3.071 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.099 |
HIA | 0.936 |
CACO-2 | -5.868 |
MDCK | 0.000186181 |
BBB | 0.581 |
PPB | 0.258662 |
VDSS | 0.269 |
FU | 0.657987 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.098 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.324 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.095 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.118 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.064 |
CL | 1.458 |
T12 | 0.384 |
hERG | 0.019 |
Ames | 0.16 |
ROA | 0.27 |
SkinSen | 0.022 |
Carcinogencity | 0.911 |
EI | 0.01 |
Respiratory | 0.142 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.669842 |