Chemoinformaics analysis of BETANIDIN
Molecular Weight | 388.332 | nRot | 5 |
Heavy Atom Molecular Weight | 372.204 | nRig | 19 |
Exact Molecular Weight | 388.091 | nRing | 3 |
Solubility: LogS | -2.879 | nHRing | 2 |
Solubility: LogP | 0.491 | No. of Aliphatic Rings | 2 |
Acid Count | 3 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 49.3447 |
nHD | 5 | BPOL | 21.5053 |
QED | 0.316 |
Synth | 3.813 |
Natural Product Likeliness | 0.472 |
NR-PPAR-gamma | 0.035 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.235 |
HIA | 0.076 |
CACO-2 | -6.292 |
MDCK | 0.0000341 |
BBB | 0.127 |
PPB | 0.795036 |
VDSS | 0.524 |
FU | 0.229293 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.021 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.036 |
CYP2c9-inh | 0.043 |
CYP2c9-sub | 0.065 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.107 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.002 |
CL | 1.61 |
T12 | 0.933 |
hERG | 0.011 |
Ames | 0.003 |
ROA | 0.006 |
SkinSen | 0.199 |
Carcinogencity | 0.012 |
EI | 0.015 |
Respiratory | 0.756 |
NR-Aromatase | 0.026 |
Antiviral | Yes |
Prediction | 0.624786 |