Chemoinformaics analysis of PYRROLIDIN-2-ONE
Molecular Weight | 85.106 | nRot | 0 |
Heavy Atom Molecular Weight | 78.05 | nRig | 18 |
Exact Molecular Weight | 85.0528 | nRing | 1 |
Solubility: LogS | -4.689 | nHRing | 1 |
Solubility: LogP | 3.123 | 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 | 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 | 7 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 4 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 13.2496 |
nHD | 1 | BPOL | 8.46045 |
QED | 0.655 |
Synth | 2.252 |
Natural Product Likeliness | 0.642 |
NR-PPAR-gamma | 0.025 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 1 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.544 |
MDCK | 0.0000479 |
BBB | 0.074 |
PPB | 0.719464 |
VDSS | 0.942 |
FU | 0.279786 |
CYP1A2-inh | 0.325 |
CYP1A2-sub | 0.977 |
CYP2c19-inh | 0.761 |
CYP2c19-sub | 0.878 |
CYP2c9-inh | 0.752 |
CYP2c9-sub | 0.919 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.911 |
CYP3a4-inh | 0.686 |
CYP3a4-sub | 0.72 |
CL | 5.174 |
T12 | 0.396 |
hERG | 0.063 |
Ames | 0.459 |
ROA | 0.29 |
SkinSen | 0.2 |
Carcinogencity | 0.09 |
EI | 0.048 |
Respiratory | 0.204 |
NR-Aromatase | 0.89 |
Antiviral | No |
Prediction | 0.953861 |