Chemoinformaics analysis of beta-d-glucopyranoside, (3r,5s,5as,6r,7s,8r,8as)-hexahydro-8,8a-dihydroxy-7-((4-hydroxy-3-methoxybenzoyl)oxy)-3,6-methano-1h-cyclopenta(e)(1,3)dioxepin-5-yl
Molecular Weight | 530.479 | nRot | 6 |
Heavy Atom Molecular Weight | 500.239 | nRig | 26 |
Exact Molecular Weight | 530.164 | nRing | 6 |
Solubility: LogS | -2.906 | nHRing | 4 |
Solubility: LogP | 0.122 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 1 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 23 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 14 | No. of Arom Bond | 6 |
nHA | 14 | APOL | 69.6418 |
nHD | 7 | BPOL | 41.3802 |
QED | 0.185 |
Synth | 6.042 |
Natural Product Likeliness | 2.24 |
NR-PPAR-gamma | 0.023 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.996 |
HIA | 0.921 |
CACO-2 | -6.577 |
MDCK | 0.000109812 |
BBB | 0.183 |
PPB | 0.319931 |
VDSS | 0.411 |
FU | 0.434004 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.088 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.101 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.171 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.144 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.032 |
CL | 1.752 |
T12 | 0.748 |
hERG | 0.148 |
Ames | 0.795 |
ROA | 0.025 |
SkinSen | 0.1 |
Carcinogencity | 0.07 |
EI | 0.02 |
Respiratory | 0.1 |
NR-Aromatase | 0.585 |
Antiviral | Yes |
Prediction | 0.817729 |