Chemoinformaics analysis of Tomatine
Molecular Weight | 1034.2 | nRot | 11 |
Heavy Atom Molecular Weight | 950.536 | nRig | 54 |
Exact Molecular Weight | 1033.55 | nRing | 10 |
Solubility: LogS | -2.356 | nHRing | 6 |
Solubility: LogP | -1.083 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 155 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 72 | No. of Aromatic Carbocycles | 0 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 83 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 50 | No. of Saturated Rings | 10 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 21 | No. of Arom Bond | 0 |
nHA | 22 | APOL | 156.786 |
nHD | 13 | BPOL | 99.4602 |
QED | 0.094 |
Synth | 7.196 |
Natural Product Likeliness | 2.003 |
NR-PPAR-gamma | 0.017 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.65 |
HIA | 1 |
CACO-2 | -6.325 |
MDCK | 0.000641432 |
BBB | 0.212 |
PPB | 0.273764 |
VDSS | -0.215 |
FU | 0.253194 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.059 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.013 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.064 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.006 |
CL | 0.291 |
T12 | 0.56 |
hERG | 0.447 |
Ames | 0.095 |
ROA | 0.143 |
SkinSen | 0.752 |
Carcinogencity | 0.256 |
EI | 0.003 |
Respiratory | 0.981 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.854709 |