Chemoinformaics analysis of Ternstroside F
Molecular Weight | 482.438 | nRot | 8 |
Heavy Atom Molecular Weight | 456.23 | nRig | 13 |
Exact Molecular Weight | 482.142 | nRing | 3 |
Solubility: LogS | -3.956 | nHRing | 1 |
Solubility: LogP | 3.86 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 12 | APOL | 63.7006 |
nHD | 8 | BPOL | 32.1594 |
QED | 0.61 |
Synth | 4.158 |
Natural Product Likeliness | 3.077 |
NR-PPAR-gamma | 0.041 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.088 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.512 |
MDCK | 0.0000189 |
BBB | 0.89 |
PPB | 0.856715 |
VDSS | 1.553 |
FU | 0.103115 |
CYP1A2-inh | 0.102 |
CYP1A2-sub | 0.727 |
CYP2c19-inh | 0.272 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.115 |
CYP2c9-sub | 0.722 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.874 |
CYP3a4-inh | 0.349 |
CYP3a4-sub | 0.361 |
CL | 16.719 |
T12 | 0.226 |
hERG | 0.009 |
Ames | 0.009 |
ROA | 0.051 |
SkinSen | 0.052 |
Carcinogencity | 0.894 |
EI | 0.749 |
Respiratory | 0.948 |
NR-Aromatase | 0.062 |
Antiviral | Yes |
Prediction | 0.866994 |