Chemoinformaics analysis of 6-[2-[4-[4,5-DIHYDROXY-3-(3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL)OXYOXAN-2-YL]OXY-5,6-DIHYDROXYOXAN-3-YL]OXY-4,5-DIHYDROXYOXAN-3-YL]OXY-4,5-DIHYDROXY-3-METHOXYOXANE-2-CARBOXYLIC ACID
Molecular Weight | 750.653 | nRot | 10 |
Heavy Atom Molecular Weight | 704.285 | nRig | 31 |
Exact Molecular Weight | 750.243 | nRing | 5 |
Solubility: LogS | 0.483 | nHRing | 5 |
Solubility: LogP | -4.591 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 0 |
nHetero | 23 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 28 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 23 | No. of Arom Bond | 0 |
nHA | 22 | APOL | 95.8785 |
nHD | 12 | BPOL | 64.3755 |
QED | 0.099 |
Synth | 5.914 |
Natural Product Likeliness | 1.451 |
NR-PPAR-gamma | 0.529 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.963 |
HIA | 1 |
CACO-2 | -6.66 |
MDCK | 0.000859625 |
BBB | 0.44 |
PPB | 0.0377131 |
VDSS | -0.227 |
FU | 0.601678 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.004 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.037 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.051 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0 |
CL | 0.129 |
T12 | 0.301 |
hERG | 0.018 |
Ames | 0.078 |
ROA | 0.091 |
SkinSen | 0.002 |
Carcinogencity | 0.007 |
EI | 0.003 |
Respiratory | 0.002 |
NR-Aromatase | 0.073 |
Antiviral | Yes |
Prediction | 0.725341 |