Chemoinformaics analysis of 3-O-(Alpha-L-Arabinopyranosyl-Beta-D-Glucopyranosyl)-Oleanolic
Molecular Weight | 792.02 | nRot | 7 |
Heavy Atom Molecular Weight | 722.468 | nRig | 40 |
Exact Molecular Weight | 791.482 | nRing | 7 |
Solubility: LogS | -3.396 | nHRing | 2 |
Solubility: LogP | 3.435 | No. of Aliphatic Rings | 7 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 125 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 69 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 43 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 128.543 |
nHD | 7 | BPOL | 78.4713 |
QED | 0.146 |
Synth | 5.775 |
Natural Product Likeliness | 2.683 |
NR-PPAR-gamma | 0.893 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.071 |
Pgp-sub | 0.001 |
HIA | 0.874 |
CACO-2 | -5.462 |
MDCK | 0.0000247 |
BBB | 0.042 |
PPB | 0.903527 |
VDSS | 0.637 |
FU | 0.0959133 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.13 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.381 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.085 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.11 |
CYP3a4-inh | 0.061 |
CYP3a4-sub | 0.076 |
CL | 1.191 |
T12 | 0.022 |
hERG | 0.003 |
Ames | 0.101 |
ROA | 0.198 |
SkinSen | 0.002 |
Carcinogencity | 0.021 |
EI | 0.002 |
Respiratory | 0.382 |
NR-Aromatase | 0.864 |
Antiviral | Yes |
Prediction | 0.852545 |