Chemoinformaics analysis of DEOXYLOGANIN
Molecular Weight | 374.386 | nRot | 4 |
Heavy Atom Molecular Weight | 348.178 | nRig | 17 |
Exact Molecular Weight | 374.158 | nRing | 3 |
Solubility: LogS | -0.762 | nHRing | 2 |
Solubility: LogP | -0.351 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 52.9446 |
nHD | 4 | BPOL | 33.8954 |
QED | 0.451 |
Synth | 4.558 |
Natural Product Likeliness | 2.69 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.014 |
HIA | 0.881 |
CACO-2 | -5.598 |
MDCK | 0.00014013 |
BBB | 0.587 |
PPB | 0.266045 |
VDSS | 0.432 |
FU | 0.552766 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.134 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.734 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.11 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.198 |
CL | 1.934 |
T12 | 0.485 |
hERG | 0.024 |
Ames | 0.358 |
ROA | 0.134 |
SkinSen | 0.029 |
Carcinogencity | 0.941 |
EI | 0.009 |
Respiratory | 0.79 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.731712 |