Chemoinformaics analysis of SPINACETIN-3-O-BETA-D-GLUCOPYRANOSYL(1,6)-(BETA-D-APIOFURANOSYL(1,2))-BETA-D-GLUCOPYRANOSIDE
Molecular Weight | 802.688 | nRot | 12 |
Heavy Atom Molecular Weight | 760.352 | nRig | 35 |
Exact Molecular Weight | 802.217 | nRing | 6 |
Solubility: LogS | -2.109 | nHRing | 4 |
Solubility: LogP | -1.729 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 2 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 34 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 22 | No. of Arom Bond | 17 |
nHA | 22 | APOL | 102.429 |
nHD | 12 | BPOL | 58.6267 |
QED | 0.083 |
Synth | 5.5 |
Natural Product Likeliness | 2.147 |
NR-PPAR-gamma | 0.945 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.996 |
HIA | 0.993 |
CACO-2 | -6.461 |
MDCK | 0.0000687 |
BBB | 0.276 |
PPB | 0.64929 |
VDSS | 0.533 |
FU | 0.321953 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.076 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.076 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.003 |
CL | 1.223 |
T12 | 0.428 |
hERG | 0.155 |
Ames | 0.471 |
ROA | 0.024 |
SkinSen | 0.013 |
Carcinogencity | 0.041 |
EI | 0.003 |
Respiratory | 0.003 |
NR-Aromatase | 0.885 |
Antiviral | Yes |
Prediction | 0.739243 |