Chemoinformaics analysis of 1-o-p-coumaroyl-beta-d-glucose
Molecular Weight | 412.702 | nRot | 1 |
Heavy Atom Molecular Weight | 364.318 | nRig | 24 |
Exact Molecular Weight | 412.371 | nRing | 5 |
Solubility: LogS | -3.961 | nHRing | 0 |
Solubility: LogP | -0.235 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 81.2381 |
nHD | 0 | BPOL | 49.0219 |
QED | 0.31 |
Synth | 3.77 |
Natural Product Likeliness | 1.586 |
NR-PPAR-gamma | 0.427 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.642 |
HIA | 0.784 |
CACO-2 | -6.16 |
MDCK | 0.0000329 |
BBB | 0.175 |
PPB | 0.878232 |
VDSS | 0.759 |
FU | 0.112413 |
CYP1A2-inh | 0.071 |
CYP1A2-sub | 0.035 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.221 |
CYP2d6-inh | 0.146 |
CYP2d6-sub | 0.246 |
CYP3a4-inh | 0.057 |
CYP3a4-sub | 0.028 |
CL | 4.184 |
T12 | 0.54 |
hERG | 0.031 |
Ames | 0.646 |
ROA | 0.117 |
SkinSen | 0.252 |
Carcinogencity | 0.827 |
EI | 0.025 |
Respiratory | 0.032 |
NR-Aromatase | 0.831 |
Antiviral | No |
Prediction | 0.541705 |