Chemoinformaics analysis of Smiglaside C
Molecular Weight | 862.787 | nRot | 17 |
Heavy Atom Molecular Weight | 816.419 | nRig | 31 |
Exact Molecular Weight | 862.253 | nRing | 4 |
Solubility: LogS | -3.671 | nHRing | 2 |
Solubility: LogP | 2.148 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 107 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 61 | No. of Aromatic Carbocycles | 2 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 40 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 21 | No. of Arom Bond | 12 |
nHA | 21 | APOL | 114.314 |
nHD | 4 | BPOL | 70.4515 |
QED | 0.097 |
Synth | 5.269 |
Natural Product Likeliness | 1.259 |
NR-PPAR-gamma | 0.961 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.846 |
Pgp-sub | 0.987 |
HIA | 1 |
CACO-2 | -5.606 |
MDCK | 0.0000809 |
BBB | 0.147 |
PPB | 0.610532 |
VDSS | 0.272 |
FU | 0.239392 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.037 |
CYP2c19-inh | 0.064 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.116 |
CYP2c9-sub | 0.173 |
CYP2d6-inh | 0.123 |
CYP2d6-sub | 0.142 |
CYP3a4-inh | 0.553 |
CYP3a4-sub | 0.202 |
CL | 2.529 |
T12 | 0.872 |
hERG | 0.093 |
Ames | 0.508 |
ROA | 0.061 |
SkinSen | 0.316 |
Carcinogencity | 0.076 |
EI | 0.008 |
Respiratory | 0.01 |
NR-Aromatase | 0.506 |
Antiviral | Yes |
Prediction | 0.820051 |