Chemoinformaics analysis of 3-(4-Hydroxy-3-methoxy-phenyl)-acrylic acid octahydro-quinolizin-1-ylmethyl ester
Molecular Weight | 345.439 | nRot | 5 |
Heavy Atom Molecular Weight | 318.223 | nRig | 19 |
Exact Molecular Weight | 345.194 | nRing | 3 |
Solubility: LogS | -3.623 | nHRing | 2 |
Solubility: LogP | 3.782 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 55.7114 |
nHD | 1 | BPOL | 33.1366 |
QED | 0.656 |
Synth | 3.069 |
Natural Product Likeliness | 0.731 |
NR-PPAR-gamma | 0.062 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.089 |
Pgp-sub | 0.848 |
HIA | 0.012 |
CACO-2 | -4.862 |
MDCK | 0.0000418 |
BBB | 0.851 |
PPB | 0.790542 |
VDSS | 1.811 |
FU | 0.168438 |
CYP1A2-inh | 0.134 |
CYP1A2-sub | 0.894 |
CYP2c19-inh | 0.108 |
CYP2c19-sub | 0.855 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.117 |
CYP2d6-inh | 0.981 |
CYP2d6-sub | 0.912 |
CYP3a4-inh | 0.057 |
CYP3a4-sub | 0.507 |
CL | 11.567 |
T12 | 0.853 |
hERG | 0.748 |
Ames | 0.074 |
ROA | 0.297 |
SkinSen | 0.961 |
Carcinogencity | 0.636 |
EI | 0.053 |
Respiratory | 0.939 |
NR-Aromatase | 0.501 |
Antiviral | Yes |
Prediction | 0.812108 |