Chemoinformaics analysis of METHYL (4S,5E,6S)-5-(2-HYDROXYETHYLIDENE)-4-[2-[2-[3-HYDROXY-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYPHENYL]ETHOXY]-2-OXOETHYL]-6-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-4H-PYRAN-3-CARBOXYLATE
Molecular Weight | 718.658 | nRot | 13 |
Heavy Atom Molecular Weight | 676.322 | nRig | 27 |
Exact Molecular Weight | 718.232 | nRing | 4 |
Solubility: LogS | -0.785 | nHRing | 3 |
Solubility: LogP | -1.907 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 1 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | 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 | 6 |
No. of Oxygen atom | 19 | No. of Arom Bond | 6 |
nHA | 19 | APOL | 95.0133 |
nHD | 10 | BPOL | 56.0227 |
QED | 0.068 |
Synth | 5.358 |
Natural Product Likeliness | 1.622 |
NR-PPAR-gamma | 0.038 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.992 |
HIA | 0.99 |
CACO-2 | -6.319 |
MDCK | 0.000299821 |
BBB | 0.47 |
PPB | 0.312433 |
VDSS | 0.29 |
FU | 0.446547 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.017 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.08 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.087 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.015 |
CL | 1.143 |
T12 | 0.55 |
hERG | 0.004 |
Ames | 0.271 |
ROA | 0.078 |
SkinSen | 0.007 |
Carcinogencity | 0.949 |
EI | 0.004 |
Respiratory | 0.287 |
NR-Aromatase | 0.044 |
Antiviral | Yes |
Prediction | 0.559626 |