Chemoinformaics analysis of [(2S,3S,4R,5R,6S)-2-Methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23R,24R)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate
Molecular Weight | 1023.22 | nRot | 15 |
Heavy Atom Molecular Weight | 936.529 | nRig | 43 |
Exact Molecular Weight | 1022.57 | nRing | 5 |
Solubility: LogS | -4.4 | nHRing | 5 |
Solubility: LogP | 5.214 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 157 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 71 | No. of Aromatic Carbocycles | 0 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 86 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 50 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 21 | No. of Arom Bond | 0 |
nHA | 21 | APOL | 157.686 |
nHD | 7 | BPOL | 107.976 |
QED | 0.07 |
Synth | 7.444 |
Natural Product Likeliness | 1.488 |
NR-PPAR-gamma | 0.754 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.948 |
Pgp-sub | 0.999 |
HIA | 0.538 |
CACO-2 | -5.466 |
MDCK | 0.000247398 |
BBB | 0.003 |
PPB | 0.931296 |
VDSS | 0.659 |
FU | 0.0546168 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.089 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.051 |
CYP2c9-sub | 0.009 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.015 |
CYP3a4-inh | 0.733 |
CYP3a4-sub | 0.033 |
CL | 1.086 |
T12 | 0.386 |
hERG | 0.927 |
Ames | 0.099 |
ROA | 0.326 |
SkinSen | 0.709 |
Carcinogencity | 0.039 |
EI | 0.006 |
Respiratory | 0.733 |
NR-Aromatase | 0.449 |
Antiviral | Yes |
Prediction | 0.60272 |