Chemoinformaics analysis of Tubuloside E
Molecular Weight | 650.63 | nRot | 11 |
Heavy Atom Molecular Weight | 612.326 | nRig | 27 |
Exact Molecular Weight | 650.221 | nRing | 4 |
Solubility: LogS | -2.805 | nHRing | 2 |
Solubility: LogP | 1.357 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 31 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 15 | No. of Arom Bond | 12 |
nHA | 15 | APOL | 89.1381 |
nHD | 7 | BPOL | 50.2739 |
QED | 0.095 |
Synth | 4.725 |
Natural Product Likeliness | 1.943 |
NR-PPAR-gamma | 0.201 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.011 |
Pgp-sub | 0.994 |
HIA | 0.978 |
CACO-2 | -6.495 |
MDCK | 0.0000563 |
BBB | 0.075 |
PPB | 0.876765 |
VDSS | 0.395 |
FU | 0.122895 |
CYP1A2-inh | 0.045 |
CYP1A2-sub | 0.018 |
CYP2c19-inh | 0.105 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.253 |
CYP2c9-sub | 0.125 |
CYP2d6-inh | 0.044 |
CYP2d6-sub | 0.133 |
CYP3a4-inh | 0.268 |
CYP3a4-sub | 0.065 |
CL | 1.074 |
T12 | 0.881 |
hERG | 0.403 |
Ames | 0.329 |
ROA | 0.056 |
SkinSen | 0.947 |
Carcinogencity | 0.047 |
EI | 0.014 |
Respiratory | 0.034 |
NR-Aromatase | 0.839 |
Antiviral | Yes |
Prediction | 0.916996 |