Chemoinformaics analysis of [(10r,11r,12r,13r,15r)-3,4,5,12,13,21,25,26,27-nonahydroxy-8,18-dioxo-9,14,17,23,30-pentaoxahexacyclo[17.12.0.02,7.010,15.022,31.024,29]hentriaconta-1(31),2,4,6,19,21,24(29),25,27-nonaen-11-yl] 3,4,5-trihydroxybenzoate
Molecular Weight | 756.534 | nRot | 2 |
Heavy Atom Molecular Weight | 732.342 | nRig | 45 |
Exact Molecular Weight | 756.081 | nRing | 7 |
Solubility: LogS | -4.779 | nHRing | 3 |
Solubility: LogP | 2.032 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 4 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 33 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 21 | No. of Arom Bond | 24 |
nHA | 21 | APOL | 87.955 |
nHD | 12 | BPOL | 37.097 |
QED | 0.069 |
Synth | 5.637 |
Natural Product Likeliness | 1.715 |
NR-PPAR-gamma | 0.067 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.542 |
Pgp-sub | 0.032 |
HIA | 0.935 |
CACO-2 | -7.065 |
MDCK | 0.0000085 |
BBB | 0.002 |
PPB | 0.901987 |
VDSS | 0.391 |
FU | 0.302636 |
CYP1A2-inh | 0.093 |
CYP1A2-sub | 0.008 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.026 |
CYP2c9-inh | 0.453 |
CYP2c9-sub | 0.029 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.079 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.011 |
CL | 8.192 |
T12 | 0.918 |
hERG | 0.004 |
Ames | 0.362 |
ROA | 0.045 |
SkinSen | 0.961 |
Carcinogencity | 0.024 |
EI | 0.909 |
Respiratory | 0.008 |
NR-Aromatase | 0.326 |
Antiviral | Yes |
Prediction | 0.783288 |