Chemoinformaics analysis of Teupolioside
Molecular Weight | 786.733 | nRot | 13 |
Heavy Atom Molecular Weight | 740.365 | nRig | 32 |
Exact Molecular Weight | 786.258 | nRing | 5 |
Solubility: LogS | -2.238 | nHRing | 3 |
Solubility: LogP | -0.461 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 101 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 2 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 35 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 20 | No. of Arom Bond | 12 |
nHA | 20 | APOL | 105.162 |
nHD | 12 | BPOL | 59.1675 |
QED | 0.054 |
Synth | 5.374 |
Natural Product Likeliness | 1.66 |
NR-PPAR-gamma | 0.08 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.998 |
HIA | 0.998 |
CACO-2 | -6.732 |
MDCK | 0.0000547 |
BBB | 0.144 |
PPB | 0.882477 |
VDSS | 0.208 |
FU | 0.132824 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.006 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.079 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.004 |
CL | 0.494 |
T12 | 0.733 |
hERG | 0.141 |
Ames | 0.224 |
ROA | 0.052 |
SkinSen | 0.968 |
Carcinogencity | 0.023 |
EI | 0.015 |
Respiratory | 0.019 |
NR-Aromatase | 0.842 |
Antiviral | Yes |
Prediction | 0.664318 |