Chemoinformaics analysis of PODORHIZOL-BETA-D-GLUCOSIDE
Molecular Weight | 578.567 | nRot | 10 |
Heavy Atom Molecular Weight | 544.295 | nRig | 28 |
Exact Molecular Weight | 578.2 | nRing | 5 |
Solubility: LogS | -3.256 | nHRing | 3 |
Solubility: LogP | 0.68 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 13 | No. of Arom Bond | 12 |
nHA | 13 | APOL | 79.857 |
nHD | 4 | BPOL | 48.865 |
QED | 0.285 |
Synth | 4.563 |
Natural Product Likeliness | 1.392 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.041 |
Pgp-sub | 0.603 |
HIA | 0.012 |
CACO-2 | -5.451 |
MDCK | 0.0000591 |
BBB | 0.275 |
PPB | 0.720893 |
VDSS | 0.409 |
FU | 0.149235 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.433 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.873 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.342 |
CYP2d6-inh | 0.043 |
CYP2d6-sub | 0.527 |
CYP3a4-inh | 0.855 |
CYP3a4-sub | 0.598 |
CL | 4.231 |
T12 | 0.254 |
hERG | 0.086 |
Ames | 0.189 |
ROA | 0.034 |
SkinSen | 0.026 |
Carcinogencity | 0.682 |
EI | 0.006 |
Respiratory | 0.016 |
NR-Aromatase | 0.332 |
Antiviral | Yes |
Prediction | 0.90887 |