Chemoinformaics analysis of BETA-AMINOPROPIONITRILE
Molecular Weight | 70.095 | nRot | 1 |
Heavy Atom Molecular Weight | 64.047 | nRig | 1 |
Exact Molecular Weight | 70.0531 | nRing | 0 |
Solubility: LogS | 1.092 | nHRing | 0 |
Solubility: LogP | -1.124 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 11 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 3 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 11.2108 |
nHD | 1 | BPOL | 6.01924 |
QED | 0.466 |
Synth | 3.167 |
Natural Product Likeliness | -0.619 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.006 |
HIA | 0.006 |
CACO-2 | -5.082 |
MDCK | 0.000550885 |
BBB | 0.385 |
PPB | 0.0971809 |
VDSS | 0.965 |
FU | 0.873929 |
CYP1A2-inh | 0.123 |
CYP1A2-sub | 0.552 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.376 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.213 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.205 |
CL | 5.582 |
T12 | 0.878 |
hERG | 0.013 |
Ames | 0.074 |
ROA | 0.77 |
SkinSen | 0.805 |
Carcinogencity | 0.865 |
EI | 0.301 |
Respiratory | 0.979 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.980529 |