Chemoinformaics analysis of D,L-Aminobutyric-Acid
Molecular Weight | 103.121 | nRot | 2 |
Heavy Atom Molecular Weight | 94.049 | nRig | 1 |
Exact Molecular Weight | 103.063 | nRing | 0 |
Solubility: LogS | -0.295 | nHRing | 0 |
Solubility: LogP | -2.582 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | 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 | 15.3851 |
nHD | 2 | BPOL | 9.32686 |
QED | 0.509 |
Synth | 2.661 |
Natural Product Likeliness | 1.155 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.095 |
HIA | 0.012 |
CACO-2 | -5.664 |
MDCK | 0.00540878 |
BBB | 0.679 |
PPB | 0.0719848 |
VDSS | 0.473 |
FU | 0.893949 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.06 |
CYP2c19-inh | 0.047 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.351 |
CYP2d6-inh | 0.042 |
CYP2d6-sub | 0.244 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.049 |
CL | 9.598 |
T12 | 0.634 |
hERG | 0.017 |
Ames | 0.063 |
ROA | 0.194 |
SkinSen | 0.239 |
Carcinogencity | 0.093 |
EI | 0.226 |
Respiratory | 0.482 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.959083 |