Chemoinformaics analysis of EURYCOMANOL-2-O-BETA-D-GLUCOPYRANOSIDE
Molecular Weight | 572.56 | nRot | 3 |
Heavy Atom Molecular Weight | 536.272 | nRig | 31 |
Exact Molecular Weight | 572.211 | nRing | 6 |
Solubility: LogS | -1.809 | nHRing | 3 |
Solubility: LogP | -1.196 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 26 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 78.6525 |
nHD | 9 | BPOL | 43.9275 |
QED | 0.115 |
Synth | 7.136 |
Natural Product Likeliness | 3.551 |
NR-PPAR-gamma | 0.185 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.987 |
HIA | 0.982 |
CACO-2 | -6.435 |
MDCK | 0.000231089 |
BBB | 0.085 |
PPB | 0.319808 |
VDSS | 0.402 |
FU | 0.607188 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.088 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.09 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.048 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.098 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.016 |
CL | 1.064 |
T12 | 0.04 |
hERG | 0.006 |
Ames | 0.618 |
ROA | 0.67 |
SkinSen | 0.012 |
Carcinogencity | 0.029 |
EI | 0.003 |
Respiratory | 0.927 |
NR-Aromatase | 0.663 |
Antiviral | Yes |
Prediction | 0.782345 |