Chemoinformaics analysis of 3-O-(beta-D-glucopyranosyl-(1-4)-(alpha-L-rhamnopyranosyl-(1-2))-beta-D-glucopyranosyl)-26-O-(beta-D-glucopyranosyl)-22-methoxy-(25R)-furost-5-ene-3beta,26-diol
Molecular Weight | 618.852 | nRot | 4 |
Heavy Atom Molecular Weight | 560.388 | nRig | 31 |
Exact Molecular Weight | 618.413 | nRing | 6 |
Solubility: LogS | -4.617 | nHRing | 1 |
Solubility: LogP | 3.088 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 102 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 105.21 |
nHD | 5 | BPOL | 62.526 |
QED | 0.498 |
Synth | 5.786 |
Natural Product Likeliness | 3.488 |
NR-PPAR-gamma | 0.05 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.096 |
CACO-2 | -4.812 |
MDCK | 0.0000678 |
BBB | 0.973 |
PPB | 0.64659 |
VDSS | 1.966 |
FU | 0.213259 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.167 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.564 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.058 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.459 |
CYP3a4-inh | 0.06 |
CYP3a4-sub | 0.305 |
CL | 16.114 |
T12 | 0.039 |
hERG | 0.056 |
Ames | 0.035 |
ROA | 0.852 |
SkinSen | 0.025 |
Carcinogencity | 0.932 |
EI | 0.006 |
Respiratory | 0.972 |
NR-Aromatase | 0.026 |
Antiviral | Yes |
Prediction | 0.797585 |