Chemoinformaics analysis of BETA-CYMAROPYRANOSE
Molecular Weight | 162.185 | nRot | 1 |
Heavy Atom Molecular Weight | 148.073 | nRig | 6 |
Exact Molecular Weight | 162.089 | nRing | 1 |
Solubility: LogS | 0.616 | nHRing | 1 |
Solubility: LogP | -0.835 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 7 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 24.2331 |
nHD | 2 | BPOL | 17.5169 |
QED | 0.545 |
Synth | 3.89 |
Natural Product Likeliness | 2.739 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.107 |
HIA | 0.045 |
CACO-2 | -4.909 |
MDCK | 0.000518432 |
BBB | 0.312 |
PPB | 0.0915915 |
VDSS | 1.433 |
FU | 0.85618 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.4 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.834 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.128 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.284 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.206 |
CL | 7.561 |
T12 | 0.658 |
hERG | 0.02 |
Ames | 0.66 |
ROA | 0.094 |
SkinSen | 0.317 |
Carcinogencity | 0.069 |
EI | 0.224 |
Respiratory | 0.042 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.931782 |