Chemoinformaics analysis of 3-ACETYLOXY-4-(TRIMETHYLAZANIUMYL)BUTANOATE
Molecular Weight | 203.238 | nRot | 5 |
Heavy Atom Molecular Weight | 186.102 | nRig | 17 |
Exact Molecular Weight | 203.116 | nRing | 0 |
Solubility: LogS | -6.828 | nHRing | 0 |
Solubility: LogP | 6.737 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | 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 | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 30.6735 |
nHD | 0 | BPOL | 23.6745 |
QED | 0.503 |
Synth | 4.275 |
Natural Product Likeliness | 3.393 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.266 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.683 |
MDCK | 0.00001 |
BBB | 0.338 |
PPB | 0.978707 |
VDSS | 2.78 |
FU | 0.0299592 |
CYP1A2-inh | 0.109 |
CYP1A2-sub | 0.554 |
CYP2c19-inh | 0.267 |
CYP2c19-sub | 0.954 |
CYP2c9-inh | 0.278 |
CYP2c9-sub | 0.686 |
CYP2d6-inh | 0.508 |
CYP2d6-sub | 0.859 |
CYP3a4-inh | 0.882 |
CYP3a4-sub | 0.514 |
CL | 4.165 |
T12 | 0.022 |
hERG | 0.004 |
Ames | 0.015 |
ROA | 0.056 |
SkinSen | 0.044 |
Carcinogencity | 0.203 |
EI | 0.495 |
Respiratory | 0.947 |
NR-Aromatase | 0.791 |
Antiviral | No |
Prediction | 0.930477 |