Chemoinformaics analysis of (2S,3R,5R,6S)?2,3,5,6?tetrahydroxy?4?[2?(4?hydroxyphenyl) acetyl]oxycyclohexyl?2?(4?hydroxyphenyl) Acetate
Molecular Weight | 448.424 | nRot | 6 |
Heavy Atom Molecular Weight | 424.232 | nRig | 20 |
Exact Molecular Weight | 448.137 | nRing | 3 |
Solubility: LogS | -2.476 | nHRing | 0 |
Solubility: LogP | 0.475 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 60.763 |
nHD | 6 | BPOL | 29.285 |
QED | 0.306 |
Synth | 3.487 |
Natural Product Likeliness | 0.621 |
NR-PPAR-gamma | 0.827 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.539 |
HIA | 0.969 |
CACO-2 | -6.355 |
MDCK | 0.000195758 |
BBB | 0.536 |
PPB | 0.62607 |
VDSS | 0.486 |
FU | 0.388881 |
CYP1A2-inh | 0.057 |
CYP1A2-sub | 0.013 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.171 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.1 |
CYP3a4-inh | 0.101 |
CYP3a4-sub | 0.17 |
CL | 9.556 |
T12 | 0.889 |
hERG | 0.141 |
Ames | 0.075 |
ROA | 0.419 |
SkinSen | 0.044 |
Carcinogencity | 0.096 |
EI | 0.008 |
Respiratory | 0.014 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.706333 |