Chemoinformaics analysis of Glucocapparin
Molecular Weight | 333.34 | nRot | 4 |
Heavy Atom Molecular Weight | 318.22 | nRig | 9 |
Exact Molecular Weight | 333.019 | nRing | 1 |
Solubility: LogS | 0.088 | nHRing | 1 |
Solubility: LogP | -1.755 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 8 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 37.4799 |
nHD | 5 | BPOL | 27.6361 |
QED | 0.163 |
Synth | 4.441 |
Natural Product Likeliness | 1.46 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.022 |
HIA | 0.978 |
CACO-2 | -5.886 |
MDCK | 0.000128471 |
BBB | 0.381 |
PPB | 0.473493 |
VDSS | 0.623 |
FU | 0.666238 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.037 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.726 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.113 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.002 |
CL | 0.894 |
T12 | 0.542 |
hERG | 0.006 |
Ames | 0.024 |
ROA | 0.182 |
SkinSen | 0.04 |
Carcinogencity | 0.043 |
EI | 0.011 |
Respiratory | 0.52 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.729136 |