Chemoinformaics analysis of Orcinol glucoside
Molecular Weight | 286.28 | nRot | 3 |
Heavy Atom Molecular Weight | 268.136 | nRig | 12 |
Exact Molecular Weight | 286.105 | nRing | 2 |
Solubility: LogS | -0.546 | nHRing | 1 |
Solubility: LogP | -0.337 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 39.3263 |
nHD | 5 | BPOL | 21.5297 |
QED | 0.477 |
Synth | 3.582 |
Natural Product Likeliness | 2.174 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.417 |
HIA | 0.67 |
CACO-2 | -5.52 |
MDCK | 0.0000981 |
BBB | 0.312 |
PPB | 0.630981 |
VDSS | 0.564 |
FU | 0.260615 |
CYP1A2-inh | 0.107 |
CYP1A2-sub | 0.074 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.408 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.38 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.245 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.06 |
CL | 3.941 |
T12 | 0.872 |
hERG | 0.075 |
Ames | 0.203 |
ROA | 0.183 |
SkinSen | 0.533 |
Carcinogencity | 0.276 |
EI | 0.576 |
Respiratory | 0.05 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.843467 |