Chemoinformaics analysis of Cathine
Molecular Weight | 151.209 | nRot | 2 |
Heavy Atom Molecular Weight | 138.105 | nRig | 6 |
Exact Molecular Weight | 151.1 | nRing | 1 |
Solubility: LogS | -0.798 | nHRing | 0 |
Solubility: LogP | 1.048 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | 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 | 1 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 25.6003 |
nHD | 2 | BPOL | 12.4717 |
QED | 0.664 |
Synth | 2.459 |
Natural Product Likeliness | 0.574 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.922 |
HIA | 0.011 |
CACO-2 | -5.143 |
MDCK | 0.000079 |
BBB | 0.294 |
PPB | 0.179165 |
VDSS | 2.078 |
FU | 0.753771 |
CYP1A2-inh | 0.333 |
CYP1A2-sub | 0.099 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.618 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.063 |
CYP2d6-inh | 0.5 |
CYP2d6-sub | 0.802 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.3 |
CL | 9.579 |
T12 | 0.347 |
hERG | 0.059 |
Ames | 0.017 |
ROA | 0.748 |
SkinSen | 0.123 |
Carcinogencity | 0.067 |
EI | 0.455 |
Respiratory | 0.757 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.910573 |