Chemoinformaics analysis of BETAINE HYDROCHLORIDE
Molecular Weight | 153.609 | nRot | 2 |
Heavy Atom Molecular Weight | 141.513 | nRig | 1 |
Exact Molecular Weight | 153.056 | nRing | 0 |
Solubility: LogS | 0.237 | nHRing | 0 |
Solubility: LogP | -2.979 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 21.2355 |
nHD | 1 | BPOL | 15.1865 |
QED | 0.509 |
Synth | 2.914 |
Natural Product Likeliness | 0.878 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.859 |
CACO-2 | -6.008 |
MDCK | 0.000275062 |
BBB | 0.357 |
PPB | 0.098237 |
VDSS | 0.865 |
FU | 0.923805 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.134 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.329 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.68 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.011 |
CL | 3.909 |
T12 | 0.889 |
hERG | 0.011 |
Ames | 0.002 |
ROA | 0.106 |
SkinSen | 0.046 |
Carcinogencity | 0.027 |
EI | 0.923 |
Respiratory | 0.152 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.590465 |