Chemoinformaics analysis of 7-Deoxyloganic acid
Molecular Weight | 360.359 | nRot | 4 |
Heavy Atom Molecular Weight | 336.167 | nRig | 17 |
Exact Molecular Weight | 360.142 | nRing | 3 |
Solubility: LogS | -1.148 | nHRing | 2 |
Solubility: LogP | 0.029 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | 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 | 8 | APOL | 49.941 |
nHD | 5 | BPOL | 30.153 |
QED | 0.417 |
Synth | 4.597 |
Natural Product Likeliness | 2.858 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.731 |
HIA | 0.967 |
CACO-2 | -6.123 |
MDCK | 0.0000929 |
BBB | 0.219 |
PPB | 0.21247 |
VDSS | 0.301 |
FU | 0.498951 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.088 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.06 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.114 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.041 |
CL | 1.475 |
T12 | 0.882 |
hERG | 0.043 |
Ames | 0.043 |
ROA | 0.039 |
SkinSen | 0.214 |
Carcinogencity | 0.931 |
EI | 0.117 |
Respiratory | 0.886 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.796793 |