Chemoinformaics analysis of 4-Methoxyamphetamine
Molecular Weight | 165.236 | nRot | 3 |
Heavy Atom Molecular Weight | 150.116 | nRig | 6 |
Exact Molecular Weight | 165.115 | nRing | 1 |
Solubility: LogS | -2.7 | nHRing | 0 |
Solubility: LogP | 1.765 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 28.6039 |
nHD | 1 | BPOL | 16.2141 |
QED | 0.738 |
Synth | 1.927 |
Natural Product Likeliness | -0.021 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.272 |
HIA | 0.006 |
CACO-2 | -4.747 |
MDCK | 0.0000549 |
BBB | 0.825 |
PPB | 0.344121 |
VDSS | 5.23 |
FU | 0.674248 |
CYP1A2-inh | 0.711 |
CYP1A2-sub | 0.893 |
CYP2c19-inh | 0.142 |
CYP2c19-sub | 0.923 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.375 |
CYP2d6-inh | 0.954 |
CYP2d6-sub | 0.922 |
CYP3a4-inh | 0.076 |
CYP3a4-sub | 0.465 |
CL | 11.121 |
T12 | 0.358 |
hERG | 0.415 |
Ames | 0.116 |
ROA | 0.943 |
SkinSen | 0.276 |
Carcinogencity | 0.136 |
EI | 0.027 |
Respiratory | 0.945 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.892355 |