Chemoinformaics analysis of (1S,2S,4R,5S)?2,3,4,6?tetrahydroxy?5?[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 | -2.184 | nHRing | 0 |
Solubility: LogP | -0.043 | 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 | 3.535 |
Natural Product Likeliness | 0.761 |
NR-PPAR-gamma | 0.842 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.216 |
HIA | 0.96 |
CACO-2 | -6.422 |
MDCK | 0.000265101 |
BBB | 0.5 |
PPB | 0.611724 |
VDSS | 0.581 |
FU | 0.403253 |
CYP1A2-inh | 0.041 |
CYP1A2-sub | 0.011 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.179 |
CYP2d6-inh | 0.103 |
CYP2d6-sub | 0.134 |
CYP3a4-inh | 0.129 |
CYP3a4-sub | 0.104 |
CL | 6.051 |
T12 | 0.852 |
hERG | 0.139 |
Ames | 0.083 |
ROA | 0.62 |
SkinSen | 0.054 |
Carcinogencity | 0.065 |
EI | 0.007 |
Respiratory | 0.011 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.706333 |