Chemoinformaics analysis of BETANIDINE
Molecular Weight | 177.251 | nRot | 2 |
Heavy Atom Molecular Weight | 162.131 | nRig | 7 |
Exact Molecular Weight | 177.127 | nRing | 1 |
Solubility: LogS | -0.976 | nHRing | 0 |
Solubility: LogP | 1.401 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 3 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | 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 | 3 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 30.0019 |
nHD | 2 | BPOL | 17.3281 |
QED | 0.522 |
Synth | 2.079 |
Natural Product Likeliness | -0.958 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.053 |
HIA | 0.011 |
CACO-2 | -4.648 |
MDCK | 0.0000323 |
BBB | 0.369 |
PPB | 0.12559 |
VDSS | 4.416 |
FU | 0.795942 |
CYP1A2-inh | 0.149 |
CYP1A2-sub | 0.311 |
CYP2c19-inh | 0.076 |
CYP2c19-sub | 0.913 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.379 |
CYP2d6-inh | 0.542 |
CYP2d6-sub | 0.881 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.142 |
CL | 10.333 |
T12 | 0.817 |
hERG | 0.089 |
Ames | 0.053 |
ROA | 0.51 |
SkinSen | 0.225 |
Carcinogencity | 0.031 |
EI | 0.012 |
Respiratory | 0.975 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.881056 |