Chemoinformaics analysis of beta-Butyrolactone
Molecular Weight | 86.09 | nRot | 0 |
Heavy Atom Molecular Weight | 80.042 | nRig | 5 |
Exact Molecular Weight | 86.0368 | nRing | 1 |
Solubility: LogS | -0.89 | nHRing | 1 |
Solubility: LogP | 0.495 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 12 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 6 | 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 | 1 |
No. of Carbon atom | 4 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 12.2848 |
nHD | 0 | BPOL | 8.62324 |
QED | 0.397 |
Synth | 2.674 |
Natural Product Likeliness | 1.986 |
NR-PPAR-gamma | 0.064 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.431 |
MDCK | 0.0000749 |
BBB | 0.996 |
PPB | 0.114514 |
VDSS | 0.791 |
FU | 0.802521 |
CYP1A2-inh | 0.301 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.599 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.163 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.423 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.259 |
CL | 10.672 |
T12 | 0.86 |
hERG | 0.006 |
Ames | 0.787 |
ROA | 0.064 |
SkinSen | 0.667 |
Carcinogencity | 0.905 |
EI | 0.989 |
Respiratory | 0.056 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.959361 |