Chemoinformaics analysis of Beta-3-Isoxazolin-5-On-2-Yl-Alanine
Molecular Weight | 172.14 | nRot | 3 |
Heavy Atom Molecular Weight | 164.076 | nRig | 7 |
Exact Molecular Weight | 172.048 | nRing | 1 |
Solubility: LogS | -0.891 | nHRing | 1 |
Solubility: LogP | -2.813 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 5 |
No. of Oxygen atom | 4 | No. of Arom Bond | 5 |
nHA | 5 | APOL | 20.7623 |
nHD | 2 | BPOL | 11.4977 |
QED | 0.6 |
Synth | 3.978 |
Natural Product Likeliness | 0.298 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.27 |
HIA | 0.024 |
CACO-2 | -5.926 |
MDCK | 0.0062112 |
BBB | 0.573 |
PPB | 0.0908407 |
VDSS | 0.33 |
FU | 0.832749 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.072 |
CYP2c19-inh | 0.101 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.136 |
CYP2d6-inh | 0.405 |
CYP2d6-sub | 0.128 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.032 |
CL | 5.337 |
T12 | 0.704 |
hERG | 0.021 |
Ames | 0.509 |
ROA | 0.086 |
SkinSen | 0.452 |
Carcinogencity | 0.645 |
EI | 0.068 |
Respiratory | 0.153 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.867837 |