Chemoinformaics analysis of ALPHA-METHYLENE-GAMMA-BUTYROLACTONE
Molecular Weight | 98.101 | nRot | 0 |
Heavy Atom Molecular Weight | 92.053 | nRig | 7 |
Exact Molecular Weight | 98.0368 | nRing | 1 |
Solubility: LogS | -1.066 | nHRing | 1 |
Solubility: LogP | 0.382 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 13 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 7 | 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 | 5 | 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 | 13.9548 |
nHD | 0 | BPOL | 8.62324 |
QED | 0.325 |
Synth | 3.413 |
Natural Product Likeliness | 1.291 |
NR-PPAR-gamma | 0.122 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.289 |
MDCK | 0.0000543 |
BBB | 0.456 |
PPB | 0.247841 |
VDSS | 0.834 |
FU | 0.733645 |
CYP1A2-inh | 0.917 |
CYP1A2-sub | 0.361 |
CYP2c19-inh | 0.336 |
CYP2c19-sub | 0.334 |
CYP2c9-inh | 0.087 |
CYP2c9-sub | 0.198 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.401 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.212 |
CL | 9.198 |
T12 | 0.783 |
hERG | 0.016 |
Ames | 0.25 |
ROA | 0.053 |
SkinSen | 0.866 |
Carcinogencity | 0.477 |
EI | 0.991 |
Respiratory | 0.202 |
NR-Aromatase | 0.117 |
Antiviral | No |
Prediction | 0.957361 |