Chemoinformaics analysis of GAMMA-BUTYROLACTONE
Molecular Weight | 86.09 | nRot | 0 |
Heavy Atom Molecular Weight | 80.042 | nRig | 6 |
Exact Molecular Weight | 86.0368 | nRing | 1 |
Solubility: LogS | -0.304 | nHRing | 1 |
Solubility: LogP | 0.12 | 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 | 2.472 |
Natural Product Likeliness | 1.676 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.408 |
MDCK | 0.0000649 |
BBB | 0.973 |
PPB | 0.14721 |
VDSS | 0.815 |
FU | 0.841415 |
CYP1A2-inh | 0.804 |
CYP1A2-sub | 0.322 |
CYP2c19-inh | 0.212 |
CYP2c19-sub | 0.425 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.341 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.32 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.242 |
CL | 11.268 |
T12 | 0.87 |
hERG | 0.047 |
Ames | 0.048 |
ROA | 0.031 |
SkinSen | 0.715 |
Carcinogencity | 0.327 |
EI | 0.986 |
Respiratory | 0.068 |
NR-Aromatase | 0.017 |
Antiviral | No |
Prediction | 0.953361 |