Chemoinformaics analysis of quadranoside IV
Molecular Weight | 650.85 | nRot | 4 |
Heavy Atom Molecular Weight | 592.386 | nRig | 33 |
Exact Molecular Weight | 650.403 | nRing | 6 |
Solubility: LogS | -3.439 | nHRing | 1 |
Solubility: LogP | 2.405 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 104 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 106.814 |
nHD | 7 | BPOL | 62.526 |
QED | 0.177 |
Synth | 5.543 |
Natural Product Likeliness | 3.029 |
NR-PPAR-gamma | 0.2 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.013 |
Pgp-sub | 0.012 |
HIA | 0.869 |
CACO-2 | -5.31 |
MDCK | 0.0000822 |
BBB | 0.082 |
PPB | 0.929843 |
VDSS | 0.658 |
FU | 0.0529322 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.273 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.772 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.076 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.103 |
CYP3a4-inh | 0.118 |
CYP3a4-sub | 0.134 |
CL | 2.483 |
T12 | 0.037 |
hERG | 0.003 |
Ames | 0.082 |
ROA | 0.28 |
SkinSen | 0.003 |
Carcinogencity | 0.039 |
EI | 0.004 |
Respiratory | 0.255 |
NR-Aromatase | 0.874 |
Antiviral | Yes |
Prediction | 0.801291 |