Chemoinformaics analysis of Amino-N-Butyric Acid
Molecular Weight | 421.563 | nRot | 6 |
Heavy Atom Molecular Weight | 390.315 | nRig | 14 |
Exact Molecular Weight | 421.204 | nRing | 3 |
Solubility: LogS | -3.179 | nHRing | 1 |
Solubility: LogP | 1.753 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 31 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 65.1486 |
nHD | 3 | BPOL | 41.4734 |
QED | 0.843 |
Synth | 2.601 |
Natural Product Likeliness | -0.995 |
NR-PPAR-gamma | 0.959 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.068 |
HIA | 0.007 |
CACO-2 | -5.583 |
MDCK | 0.0000352 |
BBB | 0.051 |
PPB | 0.863786 |
VDSS | 0.301 |
FU | 0.0515875 |
CYP1A2-inh | 0.149 |
CYP1A2-sub | 0.529 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.473 |
CYP2c9-inh | 0.22 |
CYP2c9-sub | 0.868 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.327 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.09 |
CL | 2.341 |
T12 | 0.659 |
hERG | 0.027 |
Ames | 0.009 |
ROA | 0.074 |
SkinSen | 0.131 |
Carcinogencity | 0.168 |
EI | 0.059 |
Respiratory | 0.581 |
NR-Aromatase | 0.255 |
Antiviral | No |
Prediction | 0.538011 |