Chemoinformaics analysis of Synephrine
Molecular Weight | 167.208 | nRot | 3 |
Heavy Atom Molecular Weight | 154.104 | nRig | 6 |
Exact Molecular Weight | 167.095 | nRing | 1 |
Solubility: LogS | -1.928 | nHRing | 0 |
Solubility: LogP | -0.223 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 26.4023 |
nHD | 3 | BPOL | 13.6117 |
QED | 0.619 |
Synth | 2.4 |
Natural Product Likeliness | 0.837 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.018 |
CACO-2 | -4.979 |
MDCK | 0.00000787 |
BBB | 0.21 |
PPB | 0.194015 |
VDSS | 2.411 |
FU | 0.825388 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.219 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.535 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.776 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.728 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.139 |
CL | 10.427 |
T12 | 0.756 |
hERG | 0.075 |
Ames | 0.032 |
ROA | 0.642 |
SkinSen | 0.816 |
Carcinogencity | 0.038 |
EI | 0.039 |
Respiratory | 0.664 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.898963 |