Chemoinformaics analysis of Smiglaside A
Molecular Weight | 778.713 | nRot | 15 |
Heavy Atom Molecular Weight | 736.377 | nRig | 29 |
Exact Molecular Weight | 778.232 | nRing | 4 |
Solubility: LogS | -2.964 | nHRing | 2 |
Solubility: LogP | 1.314 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 2 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 36 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 19 | No. of Arom Bond | 12 |
nHA | 19 | APOL | 103.363 |
nHD | 6 | BPOL | 61.2307 |
QED | 0.077 |
Synth | 5.065 |
Natural Product Likeliness | 1.463 |
NR-PPAR-gamma | 0.962 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.128 |
Pgp-sub | 0.994 |
HIA | 0.999 |
CACO-2 | -6.174 |
MDCK | 0.000066 |
BBB | 0.282 |
PPB | 0.820475 |
VDSS | 0.32 |
FU | 0.130162 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.056 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.314 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.217 |
CYP3a4-inh | 0.327 |
CYP3a4-sub | 0.167 |
CL | 4.083 |
T12 | 0.896 |
hERG | 0.117 |
Ames | 0.377 |
ROA | 0.043 |
SkinSen | 0.229 |
Carcinogencity | 0.128 |
EI | 0.005 |
Respiratory | 0.017 |
NR-Aromatase | 0.721 |
Antiviral | Yes |
Prediction | 0.782113 |