Chemoinformaics analysis of Acetosyringone
Molecular Weight | 196.202 | nRot | 3 |
Heavy Atom Molecular Weight | 184.106 | nRig | 7 |
Exact Molecular Weight | 196.074 | nRing | 1 |
Solubility: LogS | -2.003 | nHRing | 0 |
Solubility: LogP | 1.139 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 27.9095 |
nHD | 1 | BPOL | 16.3785 |
QED | 0.746 |
Synth | 1.786 |
Natural Product Likeliness | 0.473 |
NR-PPAR-gamma | 0.15 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.011 |
Pgp-sub | 0.004 |
HIA | 0.008 |
CACO-2 | -4.639 |
MDCK | 0.0000181 |
BBB | 0.622 |
PPB | 0.788336 |
VDSS | 0.718 |
FU | 0.222809 |
CYP1A2-inh | 0.9 |
CYP1A2-sub | 0.951 |
CYP2c19-inh | 0.16 |
CYP2c19-sub | 0.751 |
CYP2c9-inh | 0.093 |
CYP2c9-sub | 0.714 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.748 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.351 |
CL | 8.465 |
T12 | 0.917 |
hERG | 0.039 |
Ames | 0.012 |
ROA | 0.022 |
SkinSen | 0.479 |
Carcinogencity | 0.04 |
EI | 0.981 |
Respiratory | 0.058 |
NR-Aromatase | 0.176 |
Antiviral | No |
Prediction | 0.866772 |