Chemoinformaics analysis of Betaine
Molecular Weight | 117.148 | nRot | 2 |
Heavy Atom Molecular Weight | 106.06 | nRig | 1 |
Exact Molecular Weight | 117.079 | nRing | 0 |
Solubility: LogS | 0.086 | nHRing | 0 |
Solubility: LogP | -2.995 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 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 | 2 | APOL | 18.3887 |
nHD | 0 | BPOL | 15.0513 |
QED | 0.41 |
Synth | 4.024 |
Natural Product Likeliness | 0.12 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.757 |
CACO-2 | -5.795 |
MDCK | 0.000252259 |
BBB | 0.308 |
PPB | 0.108175 |
VDSS | 0.854 |
FU | 0.908745 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.499 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.337 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.417 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.024 |
CL | 2.091 |
T12 | 0.874 |
hERG | 0.008 |
Ames | 0.003 |
ROA | 0.104 |
SkinSen | 0.092 |
Carcinogencity | 0.052 |
EI | 0.836 |
Respiratory | 0.128 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.949303 |