Chemoinformaics analysis of (+)-N-METHYLEPHEDRINE
Molecular Weight | 179.263 | nRot | 3 |
Heavy Atom Molecular Weight | 162.127 | nRig | 6 |
Exact Molecular Weight | 179.131 | nRing | 1 |
Solubility: LogS | -0.866 | nHRing | 0 |
Solubility: LogP | 1.49 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 31.6075 |
nHD | 1 | BPOL | 18.7645 |
QED | 0.763 |
Synth | 2.622 |
Natural Product Likeliness | 0.361 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.01 |
CACO-2 | -5.044 |
MDCK | 0.0000172 |
BBB | 0.743 |
PPB | 0.150714 |
VDSS | 3.849 |
FU | 0.764602 |
CYP1A2-inh | 0.098 |
CYP1A2-sub | 0.52 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.97 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.219 |
CYP2d6-inh | 0.817 |
CYP2d6-sub | 0.909 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.76 |
CL | 13.145 |
T12 | 0.469 |
hERG | 0.053 |
Ames | 0.008 |
ROA | 0.842 |
SkinSen | 0.071 |
Carcinogencity | 0.082 |
EI | 0.037 |
Respiratory | 0.928 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.733491 |