Chemoinformaics analysis of Cathinone
Molecular Weight | 149.193 | nRot | 2 |
Heavy Atom Molecular Weight | 138.105 | nRig | 7 |
Exact Molecular Weight | 149.084 | nRing | 1 |
Solubility: LogS | -1.1 | nHRing | 0 |
Solubility: LogP | 1.105 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | 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 | 11 | 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 | 24.2667 |
nHD | 1 | BPOL | 11.3333 |
QED | 0.642 |
Synth | 2.083 |
Natural Product Likeliness | -0.082 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.059 |
HIA | 0.005 |
CACO-2 | -4.908 |
MDCK | 0.0000673 |
BBB | 0.984 |
PPB | 0.43413 |
VDSS | 2.914 |
FU | 0.693475 |
CYP1A2-inh | 0.736 |
CYP1A2-sub | 0.103 |
CYP2c19-inh | 0.061 |
CYP2c19-sub | 0.35 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.065 |
CYP2d6-inh | 0.424 |
CYP2d6-sub | 0.557 |
CYP3a4-inh | 0.079 |
CYP3a4-sub | 0.228 |
CL | 6.665 |
T12 | 0.753 |
hERG | 0.096 |
Ames | 0.047 |
ROA | 0.832 |
SkinSen | 0.154 |
Carcinogencity | 0.075 |
EI | 0.058 |
Respiratory | 0.494 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.884635 |