Chemoinformaics analysis of (3S,4S)-4-[(3,4-DIMETHOXYPHENYL)METHYL]-3-HYDROXY-3-[[3-METHOXY-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYPHENYL]METHYL]OXOLAN-2-ONE
Molecular Weight | 550.557 | nRot | 10 |
Heavy Atom Molecular Weight | 516.285 | nRig | 24 |
Exact Molecular Weight | 550.205 | nRing | 4 |
Solubility: LogS | -2.731 | nHRing | 2 |
Solubility: LogP | 0.348 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 12 | APOL | 77.385 |
nHD | 5 | BPOL | 45.393 |
QED | 0.242 |
Synth | 4.274 |
Natural Product Likeliness | 1.704 |
NR-PPAR-gamma | 0.018 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.02 |
Pgp-sub | 0.729 |
HIA | 0.726 |
CACO-2 | -6.009 |
MDCK | 0.0000771 |
BBB | 0.354 |
PPB | 0.653031 |
VDSS | 0.326 |
FU | 0.191941 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.429 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.881 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.321 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.884 |
CYP3a4-inh | 0.214 |
CYP3a4-sub | 0.315 |
CL | 4.356 |
T12 | 0.562 |
hERG | 0.137 |
Ames | 0.155 |
ROA | 0.078 |
SkinSen | 0.022 |
Carcinogencity | 0.379 |
EI | 0.006 |
Respiratory | 0.002 |
NR-Aromatase | 0.665 |
Antiviral | Yes |
Prediction | 0.974026 |