Chemoinformaics analysis of Tubuloside A
Molecular Weight | 828.77 | nRot | 14 |
Heavy Atom Molecular Weight | 780.386 | nRig | 33 |
Exact Molecular Weight | 828.269 | nRing | 5 |
Solubility: LogS | -2.214 | nHRing | 3 |
Solubility: LogP | -0.191 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 106 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 2 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 37 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 21 | No. of Arom Bond | 12 |
nHA | 21 | APOL | 110.638 |
nHD | 11 | BPOL | 63.7779 |
QED | 0.053 |
Synth | 5.463 |
Natural Product Likeliness | 1.701 |
NR-PPAR-gamma | 0.063 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.998 |
HIA | 0.999 |
CACO-2 | -6.775 |
MDCK | 0.0000948 |
BBB | 0.122 |
PPB | 0.834591 |
VDSS | 0.307 |
FU | 0.156062 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.008 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.049 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.107 |
CYP3a4-inh | 0.052 |
CYP3a4-sub | 0.008 |
CL | 0.486 |
T12 | 0.862 |
hERG | 0.216 |
Ames | 0.197 |
ROA | 0.077 |
SkinSen | 0.962 |
Carcinogencity | 0.039 |
EI | 0.018 |
Respiratory | 0.016 |
NR-Aromatase | 0.794 |
Antiviral | Yes |
Prediction | 0.724144 |